4-bromo-1-methoxy-2-nitrobenzene;N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]methyl]-4-methoxyphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide;N',N'-dimethylpropane-1,3-diamine;N-(4-methoxy-3-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine

C52H74BrClN11O9P — CID 159924952

IUPAC4-bromo-1-methoxy-2-nitrobenzene;N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]methyl]-4-methoxyphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide;N',N'-dimethylpropane-1,3-diamine;N-(4-methoxy-3-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
SMILESC=CC(=O)N(CCCN(C)C)c1ccc(OC)c(Cc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c1.CN(C)CCCN.COc1ccc(Br)cc1[N+](=O)[O-].COc1ccc(NCCCN(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C28H35ClN5O3P.C12H19N3O3.C7H6BrNO3.C5H14N2/c1-7-27(35)34(16-10-15-33(2)3)21-13-14-24(37-4)20(17-21)18-26-30-19-22(29)28(32-26)31-23-11-8-9-12-25(23)38(5,6)36;1-14(2)8-4-7-13-10-5-6-12(18-3)11(9-10)15(16)17;1-12-7-3-2-5(8)4-6(7)9(10)11;1-7(2)5-3-4-6/h7-9,11-14,17,19H,1,10,15-16,18H2,2-6H3,(H,30,31,32);5-6,9,13H,4,7-8H2,1-3H3;2-4H,1H3;3-6H2,1-2H3
InChIKeyNYWVZCRFEUVHLQ-UHFFFAOYSA-N
MW1143.56 g/mol
LogP9.42
Rot. Bonds24

About 4-bromo-1-methoxy-2-nitrobenzene;N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]methyl]-4-methoxyphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide;N',N'-dimethylpropane-1,3-diamine;N-(4-methoxy-3-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine

4-bromo-1-methoxy-2-nitrobenzene;N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]methyl]-4-methoxyphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide;N',N'-dimethylpropane-1,3-diamine;N-(4-methoxy-3-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine (PubChem CID 159924952) has the molecular formula C52H74BrClN11O9P and a molecular weight of 1143.56 g/mol. Its IUPAC name is 4-bromo-1-methoxy-2-nitrobenzene;N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]methyl]-4-methoxyphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide;N',N'-dimethylpropane-1,3-diamine;N-(4-methoxy-3-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound Name4-bromo-1-methoxy-2-nitrobenzene;N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]methyl]-4-methoxyphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide;N',N'-dimethylpropane-1,3-diamine;N-(4-methoxy-3-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
PubChem CID159924952
Molecular FormulaC52H74BrClN11O9P
Molecular Weight1143.56 g/mol
Exact Mass1141.43
IUPAC Name4-bromo-1-methoxy-2-nitrobenzene;N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]methyl]-4-methoxyphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide;N',N'-dimethylpropane-1,3-diamine;N-(4-methoxy-3-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
SMILESC=CC(=O)N(CCCN(C)C)c1ccc(OC)c(Cc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c1.CN(C)CCCN.COc1ccc(Br)cc1[N+](=O)[O-].COc1ccc(NCCCN(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C28H35ClN5O3P.C12H19N3O3.C7H6BrNO3.C5H14N2/c1-7-27(35)34(16-10-15-33(2)3)21-13-14-24(37-4)20(17-21)18-26-30-19-22(29)28(32-26)31-23-11-8-9-12-25(23)38(5,6)36;1-14(2)8-4-7-13-10-5-6-12(18-3)11(9-10)15(16)17;1-12-7-3-2-5(8)4-6(7)9(10)11;1-7(2)5-3-4-6/h7-9,11-14,17,19H,1,10,15-16,18H2,2-6H3,(H,30,31,32);5-6,9,13H,4,7-8H2,1-3H3;2-4H,1H3;3-6H2,1-2H3
InChIKeyNYWVZCRFEUVHLQ-UHFFFAOYSA-N
XLogP9.42
TPSA236.93 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001143.56
LogP ≤ 59.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-[2-(dimethylamino)ethyl]prop-2-enamide
CID 90066246
N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]methyl]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 159231568
N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)propyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 89156464
N-[2-(2-aminoethyl)-5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 89182819
5-chloro-2-N-[4-[3-(dimethylamino)prop-1-ynyl]-2-methoxy-5-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 118147719
N-[[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]methyl]prop-2-enamide
CID 89261735
4-N-[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]benzene-1,2,4-triamine
CID 164820905
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-[[ethenyl(methyl)phosphoryl]methyl]-2-methoxyphenyl]pyrimidine-2,4-diamine
CID 89261726
5-chloro-2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-2-methoxy-5-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 163733163
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide
CID 70977785
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]pent-2-enamide
CID 123398439
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[methyl(2-pyrrolidin-1-ylethyl)amino]-3-nitrophenyl]pyrimidine-2,4-diamine
CID 164820911

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methoxy-2-nitrobenzene;N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]methyl]-4-methoxyphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide;N',N'-dimethylpropane-1,3-diamine;N-(4-methoxy-3-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of 4-bromo-1-methoxy-2-nitrobenzene;N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]methyl]-4-methoxyphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide;N',N'-dimethylpropane-1,3-diamine;N-(4-methoxy-3-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine (CID 159924952) is 4-bromo-1-methoxy-2-nitrobenzene;N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]methyl]-4-methoxyphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide;N',N'-dimethylpropane-1,3-diamine;N-(4-methoxy-3-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for 4-bromo-1-methoxy-2-nitrobenzene;N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]methyl]-4-methoxyphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide;N',N'-dimethylpropane-1,3-diamine;N-(4-methoxy-3-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for 4-bromo-1-methoxy-2-nitrobenzene;N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]methyl]-4-methoxyphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide;N',N'-dimethylpropane-1,3-diamine;N-(4-methoxy-3-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine is C=CC(=O)N(CCCN(C)C)c1ccc(OC)c(Cc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c1.CN(C)CCCN.COc1ccc(Br)cc1[N+](=O)[O-].COc1ccc(NCCCN(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-1-methoxy-2-nitrobenzene;N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]methyl]-4-methoxyphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide;N',N'-dimethylpropane-1,3-diamine;N-(4-methoxy-3-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is NYWVZCRFEUVHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN5O3P.C12H19N3O3.C7H6BrNO3.C5H14N2/c1-7-27(35)34(16-10-15-33(2)3)21-13-14-24(37-4)20(17-21)18-26-30-19-22(29)28(32-26)31-23-11-8-9-12-25(23)38(5,6)36;1-14(2)8-4-7-13-10-5-6-12(18-3)11(9-10)15(16)17;1-12-7-3-2-5(8)4-6(7)9(10)11;1-7(2)5-3-4-6/h7-9,11-14,17,19H,1,10,15-16,18H2,2-6H3,(H,30,31,32);5-6,9,13H,4,7-8H2,1-3H3;2-4H,1H3;3-6H2,1-2H3.
What are the key properties of 4-bromo-1-methoxy-2-nitrobenzene;N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]methyl]-4-methoxyphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide;N',N'-dimethylpropane-1,3-diamine;N-(4-methoxy-3-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine?
4-bromo-1-methoxy-2-nitrobenzene;N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]methyl]-4-methoxyphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide;N',N'-dimethylpropane-1,3-diamine;N-(4-methoxy-3-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 1143.56 g/mol, XLogP of 9.42, 24 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methoxy-2-nitrobenzene;N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]methyl]-4-methoxyphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide;N',N'-dimethylpropane-1,3-diamine;N-(4-methoxy-3-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 159924952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).