5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[methyl(2-pyrrolidin-1-ylethyl)amino]-3-nitrophenyl]pyrimidine-2,4-diamine

C25H31ClN7O3P — CID 164820911

IUPAC5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[methyl(2-pyrrolidin-1-ylethyl)amino]-3-nitrophenyl]pyrimidine-2,4-diamine
SMILESCN(CCN1CCCC1)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H31ClN7O3P/c1-31(14-15-32-12-6-7-13-32)21-11-10-18(16-22(21)33(34)35)28-25-27-17-19(26)24(30-25)29-20-8-4-5-9-23(20)37(2,3)36/h4-5,8-11,16-17H,6-7,12-15H2,1-3H3,(H2,27,28,29,30)
InChIKeyBYVNZUJAFCOLDV-UHFFFAOYSA-N
MW544.00 g/mol
LogP5.31
Rot. Bonds10

About 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[methyl(2-pyrrolidin-1-ylethyl)amino]-3-nitrophenyl]pyrimidine-2,4-diamine

5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[methyl(2-pyrrolidin-1-ylethyl)amino]-3-nitrophenyl]pyrimidine-2,4-diamine (PubChem CID 164820911) has the molecular formula C25H31ClN7O3P and a molecular weight of 544.00 g/mol. Its IUPAC name is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[methyl(2-pyrrolidin-1-ylethyl)amino]-3-nitrophenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[methyl(2-pyrrolidin-1-ylethyl)amino]-3-nitrophenyl]pyrimidine-2,4-diamine
PubChem CID164820911
Molecular FormulaC25H31ClN7O3P
Molecular Weight544.00 g/mol
Exact Mass543.19
IUPAC Name5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[methyl(2-pyrrolidin-1-ylethyl)amino]-3-nitrophenyl]pyrimidine-2,4-diamine
SMILESCN(CCN1CCCC1)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H31ClN7O3P/c1-31(14-15-32-12-6-7-13-32)21-11-10-18(16-22(21)33(34)35)28-25-27-17-19(26)24(30-25)29-20-8-4-5-9-23(20)37(2,3)36/h4-5,8-11,16-17H,6-7,12-15H2,1-3H3,(H2,27,28,29,30)
InChIKeyBYVNZUJAFCOLDV-UHFFFAOYSA-N
XLogP5.31
TPSA116.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.00
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-N-[4-[2-(dimethylamino)ethyl-methylamino]-3-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 164820915
2-N-[(4aS)-3-[2-(dimethylamino)ethyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 164771543
4-N-[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]benzene-1,2,4-triamine
CID 164820905
5-chloro-2-N-[4-[3-(dimethylamino)prop-1-ynyl]-2-methoxy-5-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 118147719
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 175205734
2-N-[4-(6-amino-2-azaspiro[3.3]heptan-2-yl)-3-chlorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 155005239
5-chloro-2-N-[1-(2-chloroethyl)pyrazol-4-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 149045331
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
7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 174055286
5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-(2-methoxyethoxy)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 175210555
5-bromo-2-N-(3-chloro-4-ethylphenyl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 172622538
5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-(4-fluoro-3-nitrophenyl)pyrimidine-2,4-diamine
CID 175186270

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[methyl(2-pyrrolidin-1-ylethyl)amino]-3-nitrophenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[methyl(2-pyrrolidin-1-ylethyl)amino]-3-nitrophenyl]pyrimidine-2,4-diamine (CID 164820911) is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[methyl(2-pyrrolidin-1-ylethyl)amino]-3-nitrophenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[methyl(2-pyrrolidin-1-ylethyl)amino]-3-nitrophenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[methyl(2-pyrrolidin-1-ylethyl)amino]-3-nitrophenyl]pyrimidine-2,4-diamine is CN(CCN1CCCC1)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)cc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[methyl(2-pyrrolidin-1-ylethyl)amino]-3-nitrophenyl]pyrimidine-2,4-diamine?
The InChIKey is BYVNZUJAFCOLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN7O3P/c1-31(14-15-32-12-6-7-13-32)21-11-10-18(16-22(21)33(34)35)28-25-27-17-19(26)24(30-25)29-20-8-4-5-9-23(20)37(2,3)36/h4-5,8-11,16-17H,6-7,12-15H2,1-3H3,(H2,27,28,29,30).
What are the key properties of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[methyl(2-pyrrolidin-1-ylethyl)amino]-3-nitrophenyl]pyrimidine-2,4-diamine?
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[methyl(2-pyrrolidin-1-ylethyl)amino]-3-nitrophenyl]pyrimidine-2,4-diamine has a molecular weight of 544.00 g/mol, XLogP of 5.31, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[methyl(2-pyrrolidin-1-ylethyl)amino]-3-nitrophenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 164820911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).