2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide

C24H25N3O3S — CID 1251131

IUPAC2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nc(-c2ccccc2)nc2c1COC(C)(C)C2
InChIInChI=1S/C24H25N3O3S/c1-24(2)13-19-17(14-30-24)23(27-22(26-19)16-9-5-4-6-10-16)31-15-21(28)25-18-11-7-8-12-20(18)29-3/h4-12H,13-15H2,1-3H3,(H,25,28)
InChIKeyNMBWRHFMZVUQLX-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.73
Rot. Bonds6

About 2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide

2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide (PubChem CID 1251131) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is 2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
PubChem CID1251131
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nc(-c2ccccc2)nc2c1COC(C)(C)C2
InChIInChI=1S/C24H25N3O3S/c1-24(2)13-19-17(14-30-24)23(27-22(26-19)16-9-5-4-6-10-16)31-15-21(28)25-18-11-7-8-12-20(18)29-3/h4-12H,13-15H2,1-3H3,(H,25,28)
InChIKeyNMBWRHFMZVUQLX-UHFFFAOYSA-N
XLogP4.73
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide
CID 4870648
N-benzhydryl-2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 4518513
N-benzyl-2-[[2-(4-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 4975180
2-[[2-(3-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4907783
N-(4-ethoxyphenyl)-2-[[2-(3-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 4912131
pentyl 2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetate
CID 4905660
2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 4903805
2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 3137509
2-[(12,12-dimethyl-5-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 3696095
N-(5-chloro-2-methoxyphenyl)-2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetamide
CID 3166643
2-[[2-(2-methoxyanilino)-2-oxoethyl]disulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2346844
2-(3-methoxyphenyl)-7,7-dimethyl-4-methylsulfanyl-5,8-dihydropyrano[4,3-d]pyrimidine
CID 4903472

Frequently Asked Questions

What is the IUPAC name of 2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide (CID 1251131) is 2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CSc1nc(-c2ccccc2)nc2c1COC(C)(C)C2.
What is the InChIKey of 2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is NMBWRHFMZVUQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-24(2)13-19-17(14-30-24)23(27-22(26-19)16-9-5-4-6-10-16)31-15-21(28)25-18-11-7-8-12-20(18)29-3/h4-12H,13-15H2,1-3H3,(H,25,28).
What are the key properties of 2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?
2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 435.55 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 1251131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).