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

C30H29N3O2S — CID 4518513

IUPACN-benzhydryl-2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESCC1(C)Cc2nc(-c3ccccc3)nc(SCC(=O)NC(c3ccccc3)c3ccccc3)c2CO1
InChIInChI=1S/C30H29N3O2S/c1-30(2)18-25-24(19-35-30)29(33-28(31-25)23-16-10-5-11-17-23)36-20-26(34)32-27(21-12-6-3-7-13-21)22-14-8-4-9-15-22/h3-17,27H,18-20H2,1-2H3,(H,32,34)
InChIKeyLCZUWMSEOPXVPB-UHFFFAOYSA-N
MW495.65 g/mol
LogP5.99
Rot. Bonds7

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

N-benzhydryl-2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetamide (PubChem CID 4518513) has the molecular formula C30H29N3O2S and a molecular weight of 495.65 g/mol. Its IUPAC name is N-benzhydryl-2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzhydryl-2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetamide
PubChem CID4518513
Molecular FormulaC30H29N3O2S
Molecular Weight495.65 g/mol
Exact Mass495.20
IUPAC NameN-benzhydryl-2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESCC1(C)Cc2nc(-c3ccccc3)nc(SCC(=O)NC(c3ccccc3)c3ccccc3)c2CO1
InChIInChI=1S/C30H29N3O2S/c1-30(2)18-25-24(19-35-30)29(33-28(31-25)23-16-10-5-11-17-23)36-20-26(34)32-27(21-12-6-3-7-13-21)22-14-8-4-9-15-22/h3-17,27H,18-20H2,1-2H3,(H,32,34)
InChIKeyLCZUWMSEOPXVPB-UHFFFAOYSA-N
XLogP5.99
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.65
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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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
2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 1251131
N-benzyl-2-[[2-(4-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 4975180
pentyl 2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetate
CID 4905660
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
7,7-dimethyl-2-(4-methylphenyl)-4-propylsulfanyl-5,8-dihydropyrano[4,3-d]pyrimidine
CID 4905633
N-benzhydryl-2-[(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]acetamide
CID 4646303
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
4-butylsulfanyl-7,7-dimethyl-2-(3-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine
CID 4871382
diethyl-[2-[[2-(4-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]ethyl]azanium
CID 7554539
N-benzhydryl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6414091

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
The IUPAC name of N-benzhydryl-2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetamide (CID 4518513) is N-benzhydryl-2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-benzhydryl-2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-benzhydryl-2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetamide is CC1(C)Cc2nc(-c3ccccc3)nc(SCC(=O)NC(c3ccccc3)c3ccccc3)c2CO1.
What is the InChIKey of N-benzhydryl-2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
The InChIKey is LCZUWMSEOPXVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O2S/c1-30(2)18-25-24(19-35-30)29(33-28(31-25)23-16-10-5-11-17-23)36-20-26(34)32-27(21-12-6-3-7-13-21)22-14-8-4-9-15-22/h3-17,27H,18-20H2,1-2H3,(H,32,34).
What are the key properties of N-benzhydryl-2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
N-benzhydryl-2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetamide has a molecular weight of 495.65 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 4518513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).