2-[2-[[5-acetyl-6-methyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrimidin-2-yl]sulfanyl]phenyl]acetamide

C28H27N3O3S — CID 122198607

IUPAC2-[2-[[5-acetyl-6-methyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrimidin-2-yl]sulfanyl]phenyl]acetamide
SMILESCC(=O)C1=C(C)NC(Sc2ccccc2CC(N)=O)=NC1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H27N3O3S/c1-18-26(19(2)32)27(21-12-14-23(15-13-21)34-17-20-8-4-3-5-9-20)31-28(30-18)35-24-11-7-6-10-22(24)16-25(29)33/h3-15,27H,16-17H2,1-2H3,(H2,29,33)(H,30,31)
InChIKeyDSPOPPYRKPPMET-UHFFFAOYSA-N
MW485.61 g/mol
LogP4.95
Rot. Bonds8

About 2-[2-[[5-acetyl-6-methyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrimidin-2-yl]sulfanyl]phenyl]acetamide

2-[2-[[5-acetyl-6-methyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrimidin-2-yl]sulfanyl]phenyl]acetamide (PubChem CID 122198607) has the molecular formula C28H27N3O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is 2-[2-[[5-acetyl-6-methyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrimidin-2-yl]sulfanyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[2-[[5-acetyl-6-methyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrimidin-2-yl]sulfanyl]phenyl]acetamide
PubChem CID122198607
Molecular FormulaC28H27N3O3S
Molecular Weight485.61 g/mol
Exact Mass485.18
IUPAC Name2-[2-[[5-acetyl-6-methyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrimidin-2-yl]sulfanyl]phenyl]acetamide
SMILESCC(=O)C1=C(C)NC(Sc2ccccc2CC(N)=O)=NC1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H27N3O3S/c1-18-26(19(2)32)27(21-12-14-23(15-13-21)34-17-20-8-4-3-5-9-20)31-28(30-18)35-24-11-7-6-10-22(24)16-25(29)33/h3-15,27H,16-17H2,1-2H3,(H2,29,33)(H,30,31)
InChIKeyDSPOPPYRKPPMET-UHFFFAOYSA-N
XLogP4.95
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-acetyl-6-methyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrimidin-2-yl]sulfanyl]phenyl]acetamide?
The IUPAC name of 2-[2-[[5-acetyl-6-methyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrimidin-2-yl]sulfanyl]phenyl]acetamide (CID 122198607) is 2-[2-[[5-acetyl-6-methyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrimidin-2-yl]sulfanyl]phenyl]acetamide.
What is the SMILES notation for 2-[2-[[5-acetyl-6-methyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrimidin-2-yl]sulfanyl]phenyl]acetamide?
The canonical SMILES for 2-[2-[[5-acetyl-6-methyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrimidin-2-yl]sulfanyl]phenyl]acetamide is CC(=O)C1=C(C)NC(Sc2ccccc2CC(N)=O)=NC1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-[2-[[5-acetyl-6-methyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrimidin-2-yl]sulfanyl]phenyl]acetamide?
The InChIKey is DSPOPPYRKPPMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3S/c1-18-26(19(2)32)27(21-12-14-23(15-13-21)34-17-20-8-4-3-5-9-20)31-28(30-18)35-24-11-7-6-10-22(24)16-25(29)33/h3-15,27H,16-17H2,1-2H3,(H2,29,33)(H,30,31).
What are the key properties of 2-[2-[[5-acetyl-6-methyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrimidin-2-yl]sulfanyl]phenyl]acetamide?
2-[2-[[5-acetyl-6-methyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrimidin-2-yl]sulfanyl]phenyl]acetamide has a molecular weight of 485.61 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-acetyl-6-methyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrimidin-2-yl]sulfanyl]phenyl]acetamide is sourced from PubChem (CID 122198607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).