6-[4-amino-2-(4,4-dimethylpiperidin-1-yl)-1-methyl-6-oxopyrimidin-5-yl]sulfanyl-5-chloro-3-phenylquinazolin-4-one

C26H27ClN6O2S — CID 174364123

IUPAC6-[4-amino-2-(4,4-dimethylpiperidin-1-yl)-1-methyl-6-oxopyrimidin-5-yl]sulfanyl-5-chloro-3-phenylquinazolin-4-one
SMILESCn1c(N2CCC(C)(C)CC2)nc(N)c(Sc2ccc3ncn(-c4ccccc4)c(=O)c3c2Cl)c1=O
InChIInChI=1S/C26H27ClN6O2S/c1-26(2)11-13-32(14-12-26)25-30-22(28)21(24(35)31(25)3)36-18-10-9-17-19(20(18)27)23(34)33(15-29-17)16-7-5-4-6-8-16/h4-10,15H,11-14,28H2,1-3H3
InChIKeyRJZBOQABGQDQMW-UHFFFAOYSA-N
MW523.06 g/mol
LogP4.49
Rot. Bonds4

About 6-[4-amino-2-(4,4-dimethylpiperidin-1-yl)-1-methyl-6-oxopyrimidin-5-yl]sulfanyl-5-chloro-3-phenylquinazolin-4-one

6-[4-amino-2-(4,4-dimethylpiperidin-1-yl)-1-methyl-6-oxopyrimidin-5-yl]sulfanyl-5-chloro-3-phenylquinazolin-4-one (PubChem CID 174364123) has the molecular formula C26H27ClN6O2S and a molecular weight of 523.06 g/mol. Its IUPAC name is 6-[4-amino-2-(4,4-dimethylpiperidin-1-yl)-1-methyl-6-oxopyrimidin-5-yl]sulfanyl-5-chloro-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name6-[4-amino-2-(4,4-dimethylpiperidin-1-yl)-1-methyl-6-oxopyrimidin-5-yl]sulfanyl-5-chloro-3-phenylquinazolin-4-one
PubChem CID174364123
Molecular FormulaC26H27ClN6O2S
Molecular Weight523.06 g/mol
Exact Mass522.16
IUPAC Name6-[4-amino-2-(4,4-dimethylpiperidin-1-yl)-1-methyl-6-oxopyrimidin-5-yl]sulfanyl-5-chloro-3-phenylquinazolin-4-one
SMILESCn1c(N2CCC(C)(C)CC2)nc(N)c(Sc2ccc3ncn(-c4ccccc4)c(=O)c3c2Cl)c1=O
InChIInChI=1S/C26H27ClN6O2S/c1-26(2)11-13-32(14-12-26)25-30-22(28)21(24(35)31(25)3)36-18-10-9-17-19(20(18)27)23(34)33(15-29-17)16-7-5-4-6-8-16/h4-10,15H,11-14,28H2,1-3H3
InChIKeyRJZBOQABGQDQMW-UHFFFAOYSA-N
XLogP4.49
TPSA99.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.06
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-2-(4,4-dimethylpiperidin-1-yl)-1-methyl-6-oxopyrimidin-5-yl]sulfanyl-5-chloro-3-phenylquinazolin-4-one?
The IUPAC name of 6-[4-amino-2-(4,4-dimethylpiperidin-1-yl)-1-methyl-6-oxopyrimidin-5-yl]sulfanyl-5-chloro-3-phenylquinazolin-4-one (CID 174364123) is 6-[4-amino-2-(4,4-dimethylpiperidin-1-yl)-1-methyl-6-oxopyrimidin-5-yl]sulfanyl-5-chloro-3-phenylquinazolin-4-one.
What is the SMILES notation for 6-[4-amino-2-(4,4-dimethylpiperidin-1-yl)-1-methyl-6-oxopyrimidin-5-yl]sulfanyl-5-chloro-3-phenylquinazolin-4-one?
The canonical SMILES for 6-[4-amino-2-(4,4-dimethylpiperidin-1-yl)-1-methyl-6-oxopyrimidin-5-yl]sulfanyl-5-chloro-3-phenylquinazolin-4-one is Cn1c(N2CCC(C)(C)CC2)nc(N)c(Sc2ccc3ncn(-c4ccccc4)c(=O)c3c2Cl)c1=O.
What is the InChIKey of 6-[4-amino-2-(4,4-dimethylpiperidin-1-yl)-1-methyl-6-oxopyrimidin-5-yl]sulfanyl-5-chloro-3-phenylquinazolin-4-one?
The InChIKey is RJZBOQABGQDQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O2S/c1-26(2)11-13-32(14-12-26)25-30-22(28)21(24(35)31(25)3)36-18-10-9-17-19(20(18)27)23(34)33(15-29-17)16-7-5-4-6-8-16/h4-10,15H,11-14,28H2,1-3H3.
What are the key properties of 6-[4-amino-2-(4,4-dimethylpiperidin-1-yl)-1-methyl-6-oxopyrimidin-5-yl]sulfanyl-5-chloro-3-phenylquinazolin-4-one?
6-[4-amino-2-(4,4-dimethylpiperidin-1-yl)-1-methyl-6-oxopyrimidin-5-yl]sulfanyl-5-chloro-3-phenylquinazolin-4-one has a molecular weight of 523.06 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-2-(4,4-dimethylpiperidin-1-yl)-1-methyl-6-oxopyrimidin-5-yl]sulfanyl-5-chloro-3-phenylquinazolin-4-one is sourced from PubChem (CID 174364123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).