(4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-[2-(4-propan-2-ylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one

C23H31ClN2O3 — CID 70689397

IUPAC(4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-[2-(4-propan-2-ylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCC1=C(C(=O)CC2CCC(C(C)C)CC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1
InChIInChI=1S/C23H31ClN2O3/c1-4-18-21(20(28)11-14-5-7-15(8-6-14)13(2)3)22(26-23(29)25-18)16-9-10-19(27)17(24)12-16/h9-10,12-15,22,27H,4-8,11H2,1-3H3,(H2,25,26,29)/t14?,15?,22-/m0/s1
InChIKeyIXJGXYIKROGXQL-MRHLONDUSA-N
MW418.97 g/mol
LogP5.49
Rot. Bonds6

About (4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-[2-(4-propan-2-ylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one

(4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-[2-(4-propan-2-ylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 70689397) has the molecular formula C23H31ClN2O3 and a molecular weight of 418.97 g/mol. Its IUPAC name is (4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-[2-(4-propan-2-ylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name(4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-[2-(4-propan-2-ylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID70689397
Molecular FormulaC23H31ClN2O3
Molecular Weight418.97 g/mol
Exact Mass418.20
IUPAC Name(4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-[2-(4-propan-2-ylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCC1=C(C(=O)CC2CCC(C(C)C)CC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1
InChIInChI=1S/C23H31ClN2O3/c1-4-18-21(20(28)11-14-5-7-15(8-6-14)13(2)3)22(26-23(29)25-18)16-9-10-19(27)17(24)12-16/h9-10,12-15,22,27H,4-8,11H2,1-3H3,(H2,25,26,29)/t14?,15?,22-/m0/s1
InChIKeyIXJGXYIKROGXQL-MRHLONDUSA-N
XLogP5.49
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.97
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-[2-(4-propan-2-ylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of (4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-[2-(4-propan-2-ylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one (CID 70689397) is (4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-[2-(4-propan-2-ylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for (4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-[2-(4-propan-2-ylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for (4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-[2-(4-propan-2-ylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one is CCC1=C(C(=O)CC2CCC(C(C)C)CC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1.
What is the InChIKey of (4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-[2-(4-propan-2-ylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is IXJGXYIKROGXQL-MRHLONDUSA-N. The full InChI is InChI=1S/C23H31ClN2O3/c1-4-18-21(20(28)11-14-5-7-15(8-6-14)13(2)3)22(26-23(29)25-18)16-9-10-19(27)17(24)12-16/h9-10,12-15,22,27H,4-8,11H2,1-3H3,(H2,25,26,29)/t14?,15?,22-/m0/s1.
What are the key properties of (4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-[2-(4-propan-2-ylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one?
(4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-[2-(4-propan-2-ylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 418.97 g/mol, XLogP of 5.49, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-[2-(4-propan-2-ylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 70689397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).