4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine

C21H23N5O2 — CID 23486502

IUPAC4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
SMILESCc1cccc(Nc2ncnc(Nc3ccc(C(C)C)cc3)c2[N+](=O)[O-])c1C
InChIInChI=1S/C21H23N5O2/c1-13(2)16-8-10-17(11-9-16)24-20-19(26(27)28)21(23-12-22-20)25-18-7-5-6-14(3)15(18)4/h5-13H,1-4H3,(H2,22,23,24,25)
InChIKeyTWGBKQAFULUHPP-UHFFFAOYSA-N
MW377.45 g/mol
LogP5.61
Rot. Bonds6

About 4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine

4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine (PubChem CID 23486502) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
PubChem CID23486502
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
SMILESCc1cccc(Nc2ncnc(Nc3ccc(C(C)C)cc3)c2[N+](=O)[O-])c1C
InChIInChI=1S/C21H23N5O2/c1-13(2)16-8-10-17(11-9-16)24-20-19(26(27)28)21(23-12-22-20)25-18-7-5-6-14(3)15(18)4/h5-13H,1-4H3,(H2,22,23,24,25)
InChIKeyTWGBKQAFULUHPP-UHFFFAOYSA-N
XLogP5.61
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.45
LogP ≤ 55.61
H-Bond Donors ≤ 52
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

6-N-(4-bromophenyl)-4-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23495277
6-N-(2,3-dimethylphenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479415
4-N-(3-chloro-2-methylphenyl)-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23483963
4-N-(2,3-dimethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486904
6-N-(2,3-dimethylphenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine
CID 23495249
4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 23495274
5-nitro-4-N-(1-phenylethyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486521
6-N-(4-bromophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22531907
6-(2-tert-butylhydrazinyl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 23486602
1-[4-[[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 23486554
1-[3-[[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 23486041
4-N-(2,3-dimethylphenyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23495368

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine (CID 23486502) is 4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine is Cc1cccc(Nc2ncnc(Nc3ccc(C(C)C)cc3)c2[N+](=O)[O-])c1C.
What is the InChIKey of 4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine?
The InChIKey is TWGBKQAFULUHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-13(2)16-8-10-17(11-9-16)24-20-19(26(27)28)21(23-12-22-20)25-18-7-5-6-14(3)15(18)4/h5-13H,1-4H3,(H2,22,23,24,25).
What are the key properties of 4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine?
4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine has a molecular weight of 377.45 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 23486502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).