4-N,6-dimethyl-5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine

C18H17N5O2 — CID 3122465

IUPAC4-N,6-dimethyl-5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine
SMILESCc1nc(Nc2ccccc2)nc(N(C)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H17N5O2/c1-13-16(23(24)25)17(22(2)15-11-7-4-8-12-15)21-18(19-13)20-14-9-5-3-6-10-14/h3-12H,1-2H3,(H,19,20,21)
InChIKeyWTWBBKNWDYWIFF-UHFFFAOYSA-N
MW335.37 g/mol
LogP4.20
Rot. Bonds5

About 4-N,6-dimethyl-5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine

4-N,6-dimethyl-5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine (PubChem CID 3122465) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 4-N,6-dimethyl-5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N,6-dimethyl-5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine
PubChem CID3122465
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name4-N,6-dimethyl-5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine
SMILESCc1nc(Nc2ccccc2)nc(N(C)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H17N5O2/c1-13-16(23(24)25)17(22(2)15-11-7-4-8-12-15)21-18(19-13)20-14-9-5-3-6-10-14/h3-12H,1-2H3,(H,19,20,21)
InChIKeyWTWBBKNWDYWIFF-UHFFFAOYSA-N
XLogP4.20
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4,6-dimethyl-N-(4-nitrophenyl)pyrimidin-2-amine
CID 4427235
Methylbenzoprim
CID 72438
4,6-dimethyl-N-(2-nitrophenyl)pyrimidin-2-amine
CID 12817725
Ethylbenzoprim
CID 122668
6-Ethyl-5-(4-{[(4-nitrophenyl)methyl]amino}phenyl)pyrimidine-2,4-diamine
CID 11337482
6-Ethyl-5-(4-{[(4-nitrophenyl)amino]methyl}phenyl)pyrimidine-2,4-diamine
CID 11646276
N4-(3-chlorophenyl)-N2-methyl-5-nitropyrimidine-2,4,6-triamine
CID 3392161
[6-Methyl-2-(phenylamino)pyrimidin-4-yl]phenylamine
CID 673737
1-(4,6-Dimethyl-2-pyrimidinyl)-3-(p-nitrophenyl)guanidine
CID 5727345
Dimethyl[6-methyl-2-(phenylamino)pyrimidin-4-yl]amine
CID 718645
N4-(6-methylpyridin-2-yl)-5-nitropyrimidine-4,6-diamine
CID 2959214
2-[[6-amino-2-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3362367

Frequently Asked Questions

What is the IUPAC name of 4-N,6-dimethyl-5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine?
The IUPAC name of 4-N,6-dimethyl-5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine (CID 3122465) is 4-N,6-dimethyl-5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N,6-dimethyl-5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N,6-dimethyl-5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine is Cc1nc(Nc2ccccc2)nc(N(C)c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 4-N,6-dimethyl-5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine?
The InChIKey is WTWBBKNWDYWIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-13-16(23(24)25)17(22(2)15-11-7-4-8-12-15)21-18(19-13)20-14-9-5-3-6-10-14/h3-12H,1-2H3,(H,19,20,21).
What are the key properties of 4-N,6-dimethyl-5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine?
4-N,6-dimethyl-5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine has a molecular weight of 335.37 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-dimethyl-5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine is sourced from PubChem (CID 3122465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).