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

C26H29N3O3S — CID 3426415

IUPAC2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)C(C)Sc1nc(-c2ccc(C)cc2)nc2c1COC(C)(C)C2
InChIInChI=1S/C26H29N3O3S/c1-16-10-12-18(13-11-16)23-27-21-14-26(3,4)32-15-19(21)25(29-23)33-17(2)24(30)28-20-8-6-7-9-22(20)31-5/h6-13,17H,14-15H2,1-5H3,(H,28,30)
InChIKeySSICYFCGLBBCKU-UHFFFAOYSA-N
MW463.60 g/mol
LogP5.43
Rot. Bonds6

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

2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide (PubChem CID 3426415) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is 2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
PubChem CID3426415
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)C(C)Sc1nc(-c2ccc(C)cc2)nc2c1COC(C)(C)C2
InChIInChI=1S/C26H29N3O3S/c1-16-10-12-18(13-11-16)23-27-21-14-26(3,4)32-15-19(21)25(29-23)33-17(2)24(30)28-20-8-6-7-9-22(20)31-5/h6-13,17H,14-15H2,1-5H3,(H,28,30)
InChIKeySSICYFCGLBBCKU-UHFFFAOYSA-N
XLogP5.43
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide?
The IUPAC name of 2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide (CID 3426415) is 2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide.
What is the SMILES notation for 2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide?
The canonical SMILES for 2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide is COc1ccccc1NC(=O)C(C)Sc1nc(-c2ccc(C)cc2)nc2c1COC(C)(C)C2.
What is the InChIKey of 2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide?
The InChIKey is SSICYFCGLBBCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-16-10-12-18(13-11-16)23-27-21-14-26(3,4)32-15-19(21)25(29-23)33-17(2)24(30)28-20-8-6-7-9-22(20)31-5/h6-13,17H,14-15H2,1-5H3,(H,28,30).
What are the key properties of 2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide?
2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide has a molecular weight of 463.60 g/mol, XLogP of 5.43, 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-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 3426415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).