4-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]-5-nitropyrimidine-4,6-diamine

C21H18N8O2 — CID 108775228

IUPAC4-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]-5-nitropyrimidine-4,6-diamine
SMILESCc1nc(Nc2cccc(Nc3ncnc(N)c3[N+](=O)[O-])c2)cc(-c2ccccc2)n1
InChIInChI=1S/C21H18N8O2/c1-13-25-17(14-6-3-2-4-7-14)11-18(26-13)27-15-8-5-9-16(10-15)28-21-19(29(30)31)20(22)23-12-24-21/h2-12H,1H3,(H,25,26,27)(H3,22,23,24,28)
InChIKeyYWFCGKZPKLGXAU-UHFFFAOYSA-N
MW414.43 g/mol
LogP4.22
Rot. Bonds6

About 4-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]-5-nitropyrimidine-4,6-diamine

4-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 108775228) has the molecular formula C21H18N8O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is 4-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]-5-nitropyrimidine-4,6-diamine
PubChem CID108775228
Molecular FormulaC21H18N8O2
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name4-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]-5-nitropyrimidine-4,6-diamine
SMILESCc1nc(Nc2cccc(Nc3ncnc(N)c3[N+](=O)[O-])c2)cc(-c2ccccc2)n1
InChIInChI=1S/C21H18N8O2/c1-13-25-17(14-6-3-2-4-7-14)11-18(26-13)27-15-8-5-9-16(10-15)28-21-19(29(30)31)20(22)23-12-24-21/h2-12H,1H3,(H,25,26,27)(H3,22,23,24,28)
InChIKeyYWFCGKZPKLGXAU-UHFFFAOYSA-N
XLogP4.22
TPSA144.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 4140408
1-N-(2-methyl-6-phenylpyrimidin-4-yl)-3-N-pyrimidin-2-ylbenzene-1,3-diamine
CID 108775245
3-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]-1H-pyridazin-6-one
CID 108779525
1-N-(2-methyl-6-phenylpyrimidin-4-yl)-3-N-(7H-purin-6-yl)benzene-1,3-diamine
CID 108775233
5-nitro-4-N-(3-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 80759446
5-nitro-6-(2-phenylhydrazinyl)pyrimidin-4-amine
CID 23489047
3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108797307
3-N-(3-chloroquinoxalin-2-yl)-1-N-(2-methyl-6-phenylpyrimidin-4-yl)benzene-1,3-diamine
CID 108775255
4-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 2960519
[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl] propanoate
CID 9149585
4-N-(3,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 2960174
4-N-(4-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 22531784

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]-5-nitropyrimidine-4,6-diamine (CID 108775228) is 4-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]-5-nitropyrimidine-4,6-diamine is Cc1nc(Nc2cccc(Nc3ncnc(N)c3[N+](=O)[O-])c2)cc(-c2ccccc2)n1.
What is the InChIKey of 4-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is YWFCGKZPKLGXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O2/c1-13-25-17(14-6-3-2-4-7-14)11-18(26-13)27-15-8-5-9-16(10-15)28-21-19(29(30)31)20(22)23-12-24-21/h2-12H,1H3,(H,25,26,27)(H3,22,23,24,28).
What are the key properties of 4-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]-5-nitropyrimidine-4,6-diamine?
4-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 414.43 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 108775228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).