4-amino-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-1H-pyrimidin-6-one

C16H15N3O3S — CID 135445843

IUPAC4-amino-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1ccc2c(CSc3nc(N)cc(=O)[nH]3)cc(=O)oc2c1C
InChIInChI=1S/C16H15N3O3S/c1-8-3-4-11-10(5-14(21)22-15(11)9(8)2)7-23-16-18-12(17)6-13(20)19-16/h3-6H,7H2,1-2H3,(H3,17,18,19,20)
InChIKeyQLCPMTLCEKDKJZ-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.37
Rot. Bonds3

About 4-amino-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-1H-pyrimidin-6-one

4-amino-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135445843) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 4-amino-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135445843
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name4-amino-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1ccc2c(CSc3nc(N)cc(=O)[nH]3)cc(=O)oc2c1C
InChIInChI=1S/C16H15N3O3S/c1-8-3-4-11-10(5-14(21)22-15(11)9(8)2)7-23-16-18-12(17)6-13(20)19-16/h3-6H,7H2,1-2H3,(H3,17,18,19,20)
InChIKeyQLCPMTLCEKDKJZ-UHFFFAOYSA-N
XLogP2.37
TPSA101.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596851
4-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 4574638
4-amino-2-[(2,4-dimethylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135473640
4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3-methylbenzamide
CID 136987448
4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 7398560
4-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]benzonitrile
CID 56569593
4-[(5-chloro-2-pyridinyl)sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 112815626
4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430
7,8-dimethyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one
CID 4814022
4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 41289392
4-amino-2-benzylsulfanyl-1H-pyrimidin-6-one
CID 135412524
4-amino-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 135417555

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-1H-pyrimidin-6-one (CID 135445843) is 4-amino-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-1H-pyrimidin-6-one is Cc1ccc2c(CSc3nc(N)cc(=O)[nH]3)cc(=O)oc2c1C.
What is the InChIKey of 4-amino-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is QLCPMTLCEKDKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-8-3-4-11-10(5-14(21)22-15(11)9(8)2)7-23-16-18-12(17)6-13(20)19-16/h3-6H,7H2,1-2H3,(H3,17,18,19,20).
What are the key properties of 4-amino-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-1H-pyrimidin-6-one?
4-amino-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 329.38 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135445843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).