(6S)-2-amino-6-[3-[(2-tert-butylpyrimidin-5-yl)amino]-2-chlorophenyl]-3-(4,4-dimethylcyclohexyl)-6-methyl-5H-pyrimidin-4-one

C27H37ClN6O — CID 156666024

IUPAC(6S)-2-amino-6-[3-[(2-tert-butylpyrimidin-5-yl)amino]-2-chlorophenyl]-3-(4,4-dimethylcyclohexyl)-6-methyl-5H-pyrimidin-4-one
SMILESCC1(C)CCC(N2C(=O)C[C@@](C)(c3cccc(Nc4cnc(C(C)(C)C)nc4)c3Cl)N=C2N)CC1
InChIInChI=1S/C27H37ClN6O/c1-25(2,3)23-30-15-17(16-31-23)32-20-9-7-8-19(22(20)28)27(6)14-21(35)34(24(29)33-27)18-10-12-26(4,5)13-11-18/h7-9,15-16,18,32H,10-14H2,1-6H3,(H2,29,33)/t27-/m0/s1
InChIKeyLJIQLILNRMHBNW-MHZLTWQESA-N
MW497.09 g/mol
LogP5.90
Rot. Bonds4

About (6S)-2-amino-6-[3-[(2-tert-butylpyrimidin-5-yl)amino]-2-chlorophenyl]-3-(4,4-dimethylcyclohexyl)-6-methyl-5H-pyrimidin-4-one

(6S)-2-amino-6-[3-[(2-tert-butylpyrimidin-5-yl)amino]-2-chlorophenyl]-3-(4,4-dimethylcyclohexyl)-6-methyl-5H-pyrimidin-4-one (PubChem CID 156666024) has the molecular formula C27H37ClN6O and a molecular weight of 497.09 g/mol. Its IUPAC name is (6S)-2-amino-6-[3-[(2-tert-butylpyrimidin-5-yl)amino]-2-chlorophenyl]-3-(4,4-dimethylcyclohexyl)-6-methyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[3-[(2-tert-butylpyrimidin-5-yl)amino]-2-chlorophenyl]-3-(4,4-dimethylcyclohexyl)-6-methyl-5H-pyrimidin-4-one
PubChem CID156666024
Molecular FormulaC27H37ClN6O
Molecular Weight497.09 g/mol
Exact Mass496.27
IUPAC Name(6S)-2-amino-6-[3-[(2-tert-butylpyrimidin-5-yl)amino]-2-chlorophenyl]-3-(4,4-dimethylcyclohexyl)-6-methyl-5H-pyrimidin-4-one
SMILESCC1(C)CCC(N2C(=O)C[C@@](C)(c3cccc(Nc4cnc(C(C)(C)C)nc4)c3Cl)N=C2N)CC1
InChIInChI=1S/C27H37ClN6O/c1-25(2,3)23-30-15-17(16-31-23)32-20-9-7-8-19(22(20)28)27(6)14-21(35)34(24(29)33-27)18-10-12-26(4,5)13-11-18/h7-9,15-16,18,32H,10-14H2,1-6H3,(H2,29,33)/t27-/m0/s1
InChIKeyLJIQLILNRMHBNW-MHZLTWQESA-N
XLogP5.90
TPSA96.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.09
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6S)-2-amino-6-[3-[(2-tert-butylpyrimidin-5-yl)amino]-2-chlorophenyl]-3-(4,4-dimethylcyclohexyl)-6-methyl-5H-pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[3-[(2-tert-butylpyrimidin-5-yl)amino]-2-chlorophenyl]-3-(4,4-dimethylcyclohexyl)-6-methyl-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[3-[(2-tert-butylpyrimidin-5-yl)amino]-2-chlorophenyl]-3-(4,4-dimethylcyclohexyl)-6-methyl-5H-pyrimidin-4-one (CID 156666024) is (6S)-2-amino-6-[3-[(2-tert-butylpyrimidin-5-yl)amino]-2-chlorophenyl]-3-(4,4-dimethylcyclohexyl)-6-methyl-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[3-[(2-tert-butylpyrimidin-5-yl)amino]-2-chlorophenyl]-3-(4,4-dimethylcyclohexyl)-6-methyl-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[3-[(2-tert-butylpyrimidin-5-yl)amino]-2-chlorophenyl]-3-(4,4-dimethylcyclohexyl)-6-methyl-5H-pyrimidin-4-one is CC1(C)CCC(N2C(=O)C[C@@](C)(c3cccc(Nc4cnc(C(C)(C)C)nc4)c3Cl)N=C2N)CC1.
What is the InChIKey of (6S)-2-amino-6-[3-[(2-tert-butylpyrimidin-5-yl)amino]-2-chlorophenyl]-3-(4,4-dimethylcyclohexyl)-6-methyl-5H-pyrimidin-4-one?
The InChIKey is LJIQLILNRMHBNW-MHZLTWQESA-N. The full InChI is InChI=1S/C27H37ClN6O/c1-25(2,3)23-30-15-17(16-31-23)32-20-9-7-8-19(22(20)28)27(6)14-21(35)34(24(29)33-27)18-10-12-26(4,5)13-11-18/h7-9,15-16,18,32H,10-14H2,1-6H3,(H2,29,33)/t27-/m0/s1.
What are the key properties of (6S)-2-amino-6-[3-[(2-tert-butylpyrimidin-5-yl)amino]-2-chlorophenyl]-3-(4,4-dimethylcyclohexyl)-6-methyl-5H-pyrimidin-4-one?
(6S)-2-amino-6-[3-[(2-tert-butylpyrimidin-5-yl)amino]-2-chlorophenyl]-3-(4,4-dimethylcyclohexyl)-6-methyl-5H-pyrimidin-4-one has a molecular weight of 497.09 g/mol, XLogP of 5.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[3-[(2-tert-butylpyrimidin-5-yl)amino]-2-chlorophenyl]-3-(4,4-dimethylcyclohexyl)-6-methyl-5H-pyrimidin-4-one is sourced from PubChem (CID 156666024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).