4-(cyclohexylmethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one

C23H30N2O3S — CID 135955871

IUPAC4-(cyclohexylmethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCOc1ccc(C(=O)CSc2nc(CC3CCCCC3)c(C(C)C)c(=O)[nH]2)cc1
InChIInChI=1S/C23H30N2O3S/c1-15(2)21-19(13-16-7-5-4-6-8-16)24-23(25-22(21)27)29-14-20(26)17-9-11-18(28-3)12-10-17/h9-12,15-16H,4-8,13-14H2,1-3H3,(H,24,25,27)
InChIKeySUBGRLIUDFTPCQ-UHFFFAOYSA-N
MW414.57 g/mol
LogP5.00
Rot. Bonds8

About 4-(cyclohexylmethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one

4-(cyclohexylmethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 135955871) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
PubChem CID135955871
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name4-(cyclohexylmethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCOc1ccc(C(=O)CSc2nc(CC3CCCCC3)c(C(C)C)c(=O)[nH]2)cc1
InChIInChI=1S/C23H30N2O3S/c1-15(2)21-19(13-16-7-5-4-6-8-16)24-23(25-22(21)27)29-14-20(26)17-9-11-18(28-3)12-10-17/h9-12,15-16H,4-8,13-14H2,1-3H3,(H,24,25,27)
InChIKeySUBGRLIUDFTPCQ-UHFFFAOYSA-N
XLogP5.00
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(cyclohexylmethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one (CID 135955871) is 4-(cyclohexylmethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(cyclohexylmethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one is COc1ccc(C(=O)CSc2nc(CC3CCCCC3)c(C(C)C)c(=O)[nH]2)cc1.
What is the InChIKey of 4-(cyclohexylmethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is SUBGRLIUDFTPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-15(2)21-19(13-16-7-5-4-6-8-16)24-23(25-22(21)27)29-14-20(26)17-9-11-18(28-3)12-10-17/h9-12,15-16H,4-8,13-14H2,1-3H3,(H,24,25,27).
What are the key properties of 4-(cyclohexylmethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
4-(cyclohexylmethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 414.57 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135955871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).