2-N-[4-[2-(dimethylamino)ethyl-methylamino]-3-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

C23H30N7O3P — CID 164820915

IUPAC2-N-[4-[2-(dimethylamino)ethyl-methylamino]-3-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILESCN(C)CCN(C)c1ccc(Nc2nccc(Nc3ccccc3P(C)(C)=O)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H30N7O3P/c1-28(2)14-15-29(3)19-11-10-17(16-20(19)30(31)32)25-23-24-13-12-22(27-23)26-18-8-6-7-9-21(18)34(4,5)33/h6-13,16H,14-15H2,1-5H3,(H2,24,25,26,27)
InChIKeyUZRHVMDAROJYDI-UHFFFAOYSA-N
MW483.51 g/mol
LogP4.12
Rot. Bonds10

About 2-N-[4-[2-(dimethylamino)ethyl-methylamino]-3-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

2-N-[4-[2-(dimethylamino)ethyl-methylamino]-3-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (PubChem CID 164820915) has the molecular formula C23H30N7O3P and a molecular weight of 483.51 g/mol. Its IUPAC name is 2-N-[4-[2-(dimethylamino)ethyl-methylamino]-3-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-[2-(dimethylamino)ethyl-methylamino]-3-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
PubChem CID164820915
Molecular FormulaC23H30N7O3P
Molecular Weight483.51 g/mol
Exact Mass483.21
IUPAC Name2-N-[4-[2-(dimethylamino)ethyl-methylamino]-3-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILESCN(C)CCN(C)c1ccc(Nc2nccc(Nc3ccccc3P(C)(C)=O)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H30N7O3P/c1-28(2)14-15-29(3)19-11-10-17(16-20(19)30(31)32)25-23-24-13-12-22(27-23)26-18-8-6-7-9-21(18)34(4,5)33/h6-13,16H,14-15H2,1-5H3,(H2,24,25,26,27)
InChIKeyUZRHVMDAROJYDI-UHFFFAOYSA-N
XLogP4.12
TPSA116.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 54.12
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

5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[methyl(2-pyrrolidin-1-ylethyl)amino]-3-nitrophenyl]pyrimidine-2,4-diamine
CID 164820911
sodium;1-N-[2-(dimethylamino)ethyl]-4-N-[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;oxido formate;prop-2-enoyl chloride
CID 165079702
4-N-[2-(dimethylamino)ethyl]-2-N,4-N-dimethyl-5-nitro-1-N-[4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]benzene-1,2,4-triamine
CID 141489614
deuterioethane;2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;7-[4-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-nitrophenyl]-7-azaspiro[3.5]nonan-2-one;N-methylmethanamine
CID 165067981
4-N-(2-dimethylphosphorylphenyl)-2-N-prop-1-en-2-ylpyrimidine-2,4-diamine
CID 142365892
1-N-[2-(dimethylamino)ethyl]-4-N-[5-fluoro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-2-nitrobenzene-1,4-diamine
CID 166477433
4-N-[4-(3-bromoanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;4-N-(3-bromophenyl)-2-N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]pyrimidine-2,4-diamine;4-N-(3-bromophenyl)-2-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine;N,N',N'-trimethylethane-1,2-diamine
CID 158266904
1-N-[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 165389296
1-N-[4-(3-cyclopropylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 121280384
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindazol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 130412642
4-N-[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]benzene-1,2,4-triamine
CID 164820905
N-[3-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 71471355

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[2-(dimethylamino)ethyl-methylamino]-3-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-[2-(dimethylamino)ethyl-methylamino]-3-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (CID 164820915) is 2-N-[4-[2-(dimethylamino)ethyl-methylamino]-3-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-[2-(dimethylamino)ethyl-methylamino]-3-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-[2-(dimethylamino)ethyl-methylamino]-3-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is CN(C)CCN(C)c1ccc(Nc2nccc(Nc3ccccc3P(C)(C)=O)n2)cc1[N+](=O)[O-].
What is the InChIKey of 2-N-[4-[2-(dimethylamino)ethyl-methylamino]-3-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The InChIKey is UZRHVMDAROJYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N7O3P/c1-28(2)14-15-29(3)19-11-10-17(16-20(19)30(31)32)25-23-24-13-12-22(27-23)26-18-8-6-7-9-21(18)34(4,5)33/h6-13,16H,14-15H2,1-5H3,(H2,24,25,26,27).
What are the key properties of 2-N-[4-[2-(dimethylamino)ethyl-methylamino]-3-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
2-N-[4-[2-(dimethylamino)ethyl-methylamino]-3-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine has a molecular weight of 483.51 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[2-(dimethylamino)ethyl-methylamino]-3-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 164820915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).