4-(3,4-dimethylphenyl)-6-[3-(propan-2-ylamino)propyl]pyrimidine-2-carbonitrile

C19H24N4 — CID 69047729

IUPAC4-(3,4-dimethylphenyl)-6-[3-(propan-2-ylamino)propyl]pyrimidine-2-carbonitrile
SMILESCc1ccc(-c2cc(CCCNC(C)C)nc(C#N)n2)cc1C
InChIInChI=1S/C19H24N4/c1-13(2)21-9-5-6-17-11-18(23-19(12-20)22-17)16-8-7-14(3)15(4)10-16/h7-8,10-11,13,21H,5-6,9H2,1-4H3
InChIKeyNVDRBHIYBNHZER-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.56
Rot. Bonds6

About 4-(3,4-dimethylphenyl)-6-[3-(propan-2-ylamino)propyl]pyrimidine-2-carbonitrile

4-(3,4-dimethylphenyl)-6-[3-(propan-2-ylamino)propyl]pyrimidine-2-carbonitrile (PubChem CID 69047729) has the molecular formula C19H24N4 and a molecular weight of 308.43 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-6-[3-(propan-2-ylamino)propyl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-6-[3-(propan-2-ylamino)propyl]pyrimidine-2-carbonitrile
PubChem CID69047729
Molecular FormulaC19H24N4
Molecular Weight308.43 g/mol
Exact Mass308.20
IUPAC Name4-(3,4-dimethylphenyl)-6-[3-(propan-2-ylamino)propyl]pyrimidine-2-carbonitrile
SMILESCc1ccc(-c2cc(CCCNC(C)C)nc(C#N)n2)cc1C
InChIInChI=1S/C19H24N4/c1-13(2)21-9-5-6-17-11-18(23-19(12-20)22-17)16-8-7-14(3)15(4)10-16/h7-8,10-11,13,21H,5-6,9H2,1-4H3
InChIKeyNVDRBHIYBNHZER-UHFFFAOYSA-N
XLogP3.56
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,4-Pyrimidinediamine, 6-hexyl-5-phenyl-
CID 9881905
6-Ethyl-5-(4-methylphenyl)pyrimidine-2,4-diamine
CID 11020649
4-(4-Methylpiperidin-1-Yl)-6-[4-(Trifluoromethyl)phenyl]pyrimidin-2-Amine
CID 75815440
2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine
CID 659917
4-(Methylamino)-2,6-diphenylpyrimidine-5-carbonitrile
CID 1480496
5-(4-Tert-butylphenyl)-6-ethylpyrimidine-2,4-diamine
CID 10945514
N2-benzyl-N4-cyclohexyl-6-methylpyrimidine-2,4-diamine
CID 697226
N~2~-benzyl-6-methyl-N~4~-(4-methylphenyl)-2,4-pyrimidinediamine
CID 721060
N-benzyl-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 950649
5-(Aminomethyl)-6-(4-methylphenyl)-2-phenylpyrimidin-4-amine
CID 10171676
4-({[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)phenyl]amino}methyl)benzonitrile
CID 11256439
4-(3-Piperidin-1-Ylpropyl)-6-[3-(Trifluoromethyl)phenyl]pyrimidine-2-Carbonitrile
CID 11516307

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-6-[3-(propan-2-ylamino)propyl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-(3,4-dimethylphenyl)-6-[3-(propan-2-ylamino)propyl]pyrimidine-2-carbonitrile (CID 69047729) is 4-(3,4-dimethylphenyl)-6-[3-(propan-2-ylamino)propyl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-6-[3-(propan-2-ylamino)propyl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-(3,4-dimethylphenyl)-6-[3-(propan-2-ylamino)propyl]pyrimidine-2-carbonitrile is Cc1ccc(-c2cc(CCCNC(C)C)nc(C#N)n2)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)-6-[3-(propan-2-ylamino)propyl]pyrimidine-2-carbonitrile?
The InChIKey is NVDRBHIYBNHZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4/c1-13(2)21-9-5-6-17-11-18(23-19(12-20)22-17)16-8-7-14(3)15(4)10-16/h7-8,10-11,13,21H,5-6,9H2,1-4H3.
What are the key properties of 4-(3,4-dimethylphenyl)-6-[3-(propan-2-ylamino)propyl]pyrimidine-2-carbonitrile?
4-(3,4-dimethylphenyl)-6-[3-(propan-2-ylamino)propyl]pyrimidine-2-carbonitrile has a molecular weight of 308.43 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-6-[3-(propan-2-ylamino)propyl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 69047729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).