4-N-(4-fluoro-2-methoxy-5-nitrophenyl)-2-N-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C23H23F4N5O7S — CID 141454112

IUPAC4-N-(4-fluoro-2-methoxy-5-nitrophenyl)-2-N-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCOc1cc(OCCCS(C)(=O)=O)ccc1Nc1ncc(C(F)(F)F)c(Nc2cc([N+](=O)[O-])c(F)cc2OC)n1
InChIInChI=1S/C23H23F4N5O7S/c1-37-19-9-13(39-7-4-8-40(3,35)36)5-6-16(19)30-22-28-12-14(23(25,26)27)21(31-22)29-17-11-18(32(33)34)15(24)10-20(17)38-2/h5-6,9-12H,4,7-8H2,1-3H3,(H2,28,29,30,31)
InChIKeyCVNCQEMMRCNPMC-UHFFFAOYSA-N
MW589.52 g/mol
LogP4.86
Rot. Bonds12

About 4-N-(4-fluoro-2-methoxy-5-nitrophenyl)-2-N-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-(4-fluoro-2-methoxy-5-nitrophenyl)-2-N-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 141454112) has the molecular formula C23H23F4N5O7S and a molecular weight of 589.52 g/mol. Its IUPAC name is 4-N-(4-fluoro-2-methoxy-5-nitrophenyl)-2-N-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-fluoro-2-methoxy-5-nitrophenyl)-2-N-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID141454112
Molecular FormulaC23H23F4N5O7S
Molecular Weight589.52 g/mol
Exact Mass589.13
IUPAC Name4-N-(4-fluoro-2-methoxy-5-nitrophenyl)-2-N-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCOc1cc(OCCCS(C)(=O)=O)ccc1Nc1ncc(C(F)(F)F)c(Nc2cc([N+](=O)[O-])c(F)cc2OC)n1
InChIInChI=1S/C23H23F4N5O7S/c1-37-19-9-13(39-7-4-8-40(3,35)36)5-6-16(19)30-22-28-12-14(23(25,26)27)21(31-22)29-17-11-18(32(33)34)15(24)10-20(17)38-2/h5-6,9-12H,4,7-8H2,1-3H3,(H2,28,29,30,31)
InChIKeyCVNCQEMMRCNPMC-UHFFFAOYSA-N
XLogP4.86
TPSA154.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.52
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-[4-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide
CID 141454103
N-[2-[4-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide
CID 141454082
N-[2-[4-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide
CID 141454073
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(6-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 121279996
N-[6-[[5-bromo-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
CID 176856673
tert-butyl N-[3-[[5-chloro-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]-4-propan-2-ylsulfonylphenyl]carbamate
CID 163289040
3-benzyl-7-(4-fluoro-2-methoxy-5-nitroanilino)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 171500458
1-[4-[3-methoxy-4-[[4-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 118121591
2-N-(2,5-dimethoxyphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 59606295
4-N-(2,4-dimethoxyphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80736524
tert-butyl N-[3-[[5-chloro-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfanylphenyl]carbamate
CID 163289095
N-[2-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 142497273

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-fluoro-2-methoxy-5-nitrophenyl)-2-N-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-fluoro-2-methoxy-5-nitrophenyl)-2-N-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 141454112) is 4-N-(4-fluoro-2-methoxy-5-nitrophenyl)-2-N-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-fluoro-2-methoxy-5-nitrophenyl)-2-N-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-fluoro-2-methoxy-5-nitrophenyl)-2-N-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is COc1cc(OCCCS(C)(=O)=O)ccc1Nc1ncc(C(F)(F)F)c(Nc2cc([N+](=O)[O-])c(F)cc2OC)n1.
What is the InChIKey of 4-N-(4-fluoro-2-methoxy-5-nitrophenyl)-2-N-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is CVNCQEMMRCNPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N5O7S/c1-37-19-9-13(39-7-4-8-40(3,35)36)5-6-16(19)30-22-28-12-14(23(25,26)27)21(31-22)29-17-11-18(32(33)34)15(24)10-20(17)38-2/h5-6,9-12H,4,7-8H2,1-3H3,(H2,28,29,30,31).
What are the key properties of 4-N-(4-fluoro-2-methoxy-5-nitrophenyl)-2-N-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-(4-fluoro-2-methoxy-5-nitrophenyl)-2-N-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 589.52 g/mol, XLogP of 4.86, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-fluoro-2-methoxy-5-nitrophenyl)-2-N-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 141454112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).