7-chloro-2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one

C15H17ClN4OS — CID 135891129

IUPAC7-chloro-2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESCC1(C)CN=C(SCc2nc3cc(Cl)ccc3c(=O)[nH]2)NC1
InChIInChI=1S/C15H17ClN4OS/c1-15(2)7-17-14(18-8-15)22-6-12-19-11-5-9(16)3-4-10(11)13(21)20-12/h3-5H,6-8H2,1-2H3,(H,17,18)(H,19,20,21)
InChIKeyOGSNVFQJCHWZDK-UHFFFAOYSA-N
MW336.85 g/mol
LogP2.80
Rot. Bonds2

About 7-chloro-2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one

7-chloro-2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135891129) has the molecular formula C15H17ClN4OS and a molecular weight of 336.85 g/mol. Its IUPAC name is 7-chloro-2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135891129
Molecular FormulaC15H17ClN4OS
Molecular Weight336.85 g/mol
Exact Mass336.08
IUPAC Name7-chloro-2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESCC1(C)CN=C(SCc2nc3cc(Cl)ccc3c(=O)[nH]2)NC1
InChIInChI=1S/C15H17ClN4OS/c1-15(2)7-17-14(18-8-15)22-6-12-19-11-5-9(16)3-4-10(11)13(21)20-12/h3-5H,6-8H2,1-2H3,(H,17,18)(H,19,20,21)
InChIKeyOGSNVFQJCHWZDK-UHFFFAOYSA-N
XLogP2.80
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.85
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-chloro-2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

methyl 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135767801
7-chloro-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride
CID 135891125
2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride
CID 135783177
7-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135722556
7-chloro-2-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]-3H-quinazolin-4-one
CID 137001388
2-(2-aminopropyl)-7-chloro-3H-quinazolin-4-one
CID 136917917
7-chloro-2-[(4-ethylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one
CID 135677170
7-chloro-2-[[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135751289
6-chloro-2-[(2,5-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135713984
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl N'-(4-chlorophenyl)carbamimidothioate
CID 135729696
7-chloro-2-[(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135689233
7-chloro-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135951727

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 7-chloro-2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one (CID 135891129) is 7-chloro-2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one is CC1(C)CN=C(SCc2nc3cc(Cl)ccc3c(=O)[nH]2)NC1.
What is the InChIKey of 7-chloro-2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is OGSNVFQJCHWZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4OS/c1-15(2)7-17-14(18-8-15)22-6-12-19-11-5-9(16)3-4-10(11)13(21)20-12/h3-5H,6-8H2,1-2H3,(H,17,18)(H,19,20,21).
What are the key properties of 7-chloro-2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one?
7-chloro-2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 336.85 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135891129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).