5-(4-aminophenyl)-N-cyclopentyl-2-methylpyrimidin-4-amine;6-chloro-N-cyclopentyl-2-methyl-5-(4-nitrophenyl)pyrimidin-4-amine

C32H37ClN8O2 — CID 160793666

IUPAC5-(4-aminophenyl)-N-cyclopentyl-2-methylpyrimidin-4-amine;6-chloro-N-cyclopentyl-2-methyl-5-(4-nitrophenyl)pyrimidin-4-amine
SMILESCc1nc(Cl)c(-c2ccc([N+](=O)[O-])cc2)c(NC2CCCC2)n1.Cc1ncc(-c2ccc(N)cc2)c(NC2CCCC2)n1
InChIInChI=1S/C16H17ClN4O2.C16H20N4/c1-10-18-15(17)14(11-6-8-13(9-7-11)21(22)23)16(19-10)20-12-4-2-3-5-12;1-11-18-10-15(12-6-8-13(17)9-7-12)16(19-11)20-14-4-2-3-5-14/h6-9,12H,2-5H2,1H3,(H,18,19,20);6-10,14H,2-5,17H2,1H3,(H,18,19,20)
InChIKeySCDPGJBKWTZBEL-UHFFFAOYSA-N
MW601.16 g/mol
LogP7.76
Rot. Bonds7

About 5-(4-aminophenyl)-N-cyclopentyl-2-methylpyrimidin-4-amine;6-chloro-N-cyclopentyl-2-methyl-5-(4-nitrophenyl)pyrimidin-4-amine

5-(4-aminophenyl)-N-cyclopentyl-2-methylpyrimidin-4-amine;6-chloro-N-cyclopentyl-2-methyl-5-(4-nitrophenyl)pyrimidin-4-amine (PubChem CID 160793666) has the molecular formula C32H37ClN8O2 and a molecular weight of 601.16 g/mol. Its IUPAC name is 5-(4-aminophenyl)-N-cyclopentyl-2-methylpyrimidin-4-amine;6-chloro-N-cyclopentyl-2-methyl-5-(4-nitrophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-aminophenyl)-N-cyclopentyl-2-methylpyrimidin-4-amine;6-chloro-N-cyclopentyl-2-methyl-5-(4-nitrophenyl)pyrimidin-4-amine
PubChem CID160793666
Molecular FormulaC32H37ClN8O2
Molecular Weight601.16 g/mol
Exact Mass600.27
IUPAC Name5-(4-aminophenyl)-N-cyclopentyl-2-methylpyrimidin-4-amine;6-chloro-N-cyclopentyl-2-methyl-5-(4-nitrophenyl)pyrimidin-4-amine
SMILESCc1nc(Cl)c(-c2ccc([N+](=O)[O-])cc2)c(NC2CCCC2)n1.Cc1ncc(-c2ccc(N)cc2)c(NC2CCCC2)n1
InChIInChI=1S/C16H17ClN4O2.C16H20N4/c1-10-18-15(17)14(11-6-8-13(9-7-11)21(22)23)16(19-10)20-12-4-2-3-5-12;1-11-18-10-15(12-6-8-13(17)9-7-12)16(19-11)20-14-4-2-3-5-14/h6-9,12H,2-5H2,1H3,(H,18,19,20);6-10,14H,2-5,17H2,1H3,(H,18,19,20)
InChIKeySCDPGJBKWTZBEL-UHFFFAOYSA-N
XLogP7.76
TPSA144.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.16
LogP ≤ 57.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-cyclopentyl-2-methyl-5-(4-methylphenyl)pyrimidin-4-amine;N-cyclopentyl-2-methyl-5-(4-methylphenyl)pyrimidin-4-amine
CID 161461653
6-chloro-N-cyclopentyl-2-methyl-5-phenylpyrimidin-4-amine
CID 71428128
4-[4-chloro-6-(cyclopentylamino)-2-methylpyrimidin-5-yl]benzamide
CID 59405066
N-cyclopentyl-5-(4-iodophenyl)-2-methylpyrimidin-4-amine
CID 59405085
6-chloro-N-cyclopentyl-2-methyl-5-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine;ethane
CID 143373172
6-chloro-N-cyclohexyl-2,5-dimethylpyrimidin-4-amine
CID 63736474
cyclohexanamine;N-cyclohexyl-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine;2-methyl-4-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]pyrimidine
CID 157297188
6-(4-aminophenyl)-2,3-bis(4-nitrophenyl)aniline
CID 174929403
N-cyclohexyl-2,5-dimethylpyrimidin-4-amine
CID 155572636
N-cyclopentyl-5-[4-(diethylaminodiazenyl)phenyl]-2-methylpyrimidin-4-amine;N-cyclopentyl-5-(4-iodophenyl)-2-methylpyrimidin-4-amine
CID 158042772
4-(6-nitro-4-phenyl-9H-pyrido[2,3-b]indol-3-yl)aniline
CID 58790603
4-chloro-6-(cyclooctylamino)-2-methylpyrimidine-5-carbaldehyde
CID 80731884

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenyl)-N-cyclopentyl-2-methylpyrimidin-4-amine;6-chloro-N-cyclopentyl-2-methyl-5-(4-nitrophenyl)pyrimidin-4-amine?
The IUPAC name of 5-(4-aminophenyl)-N-cyclopentyl-2-methylpyrimidin-4-amine;6-chloro-N-cyclopentyl-2-methyl-5-(4-nitrophenyl)pyrimidin-4-amine (CID 160793666) is 5-(4-aminophenyl)-N-cyclopentyl-2-methylpyrimidin-4-amine;6-chloro-N-cyclopentyl-2-methyl-5-(4-nitrophenyl)pyrimidin-4-amine.
What is the SMILES notation for 5-(4-aminophenyl)-N-cyclopentyl-2-methylpyrimidin-4-amine;6-chloro-N-cyclopentyl-2-methyl-5-(4-nitrophenyl)pyrimidin-4-amine?
The canonical SMILES for 5-(4-aminophenyl)-N-cyclopentyl-2-methylpyrimidin-4-amine;6-chloro-N-cyclopentyl-2-methyl-5-(4-nitrophenyl)pyrimidin-4-amine is Cc1nc(Cl)c(-c2ccc([N+](=O)[O-])cc2)c(NC2CCCC2)n1.Cc1ncc(-c2ccc(N)cc2)c(NC2CCCC2)n1.
What is the InChIKey of 5-(4-aminophenyl)-N-cyclopentyl-2-methylpyrimidin-4-amine;6-chloro-N-cyclopentyl-2-methyl-5-(4-nitrophenyl)pyrimidin-4-amine?
The InChIKey is SCDPGJBKWTZBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2.C16H20N4/c1-10-18-15(17)14(11-6-8-13(9-7-11)21(22)23)16(19-10)20-12-4-2-3-5-12;1-11-18-10-15(12-6-8-13(17)9-7-12)16(19-11)20-14-4-2-3-5-14/h6-9,12H,2-5H2,1H3,(H,18,19,20);6-10,14H,2-5,17H2,1H3,(H,18,19,20).
What are the key properties of 5-(4-aminophenyl)-N-cyclopentyl-2-methylpyrimidin-4-amine;6-chloro-N-cyclopentyl-2-methyl-5-(4-nitrophenyl)pyrimidin-4-amine?
5-(4-aminophenyl)-N-cyclopentyl-2-methylpyrimidin-4-amine;6-chloro-N-cyclopentyl-2-methyl-5-(4-nitrophenyl)pyrimidin-4-amine has a molecular weight of 601.16 g/mol, XLogP of 7.76, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminophenyl)-N-cyclopentyl-2-methylpyrimidin-4-amine;6-chloro-N-cyclopentyl-2-methyl-5-(4-nitrophenyl)pyrimidin-4-amine is sourced from PubChem (CID 160793666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).