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

C22H29ClN2O3 — CID 70691502

IUPAC(4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-[2-(4-ethylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCC1=C(C(=O)CC2CCC(CC)CC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1
InChIInChI=1S/C22H29ClN2O3/c1-3-13-5-7-14(8-6-13)11-19(27)20-17(4-2)24-22(28)25-21(20)15-9-10-18(26)16(23)12-15/h9-10,12-14,21,26H,3-8,11H2,1-2H3,(H2,24,25,28)/t13?,14?,21-/m0/s1
InChIKeyBGKVOJONMIIZFZ-ABNGFUMUSA-N
MW404.94 g/mol
LogP5.24
Rot. Bonds6

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

(4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-[2-(4-ethylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 70691502) has the molecular formula C22H29ClN2O3 and a molecular weight of 404.94 g/mol. Its IUPAC name is (4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-[2-(4-ethylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name(4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-[2-(4-ethylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID70691502
Molecular FormulaC22H29ClN2O3
Molecular Weight404.94 g/mol
Exact Mass404.19
IUPAC Name(4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-[2-(4-ethylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCC1=C(C(=O)CC2CCC(CC)CC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1
InChIInChI=1S/C22H29ClN2O3/c1-3-13-5-7-14(8-6-13)11-19(27)20-17(4-2)24-22(28)25-21(20)15-9-10-18(26)16(23)12-15/h9-10,12-14,21,26H,3-8,11H2,1-2H3,(H2,24,25,28)/t13?,14?,21-/m0/s1
InChIKeyBGKVOJONMIIZFZ-ABNGFUMUSA-N
XLogP5.24
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.94
LogP ≤ 55.24
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-ethylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of (4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-[2-(4-ethylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one (CID 70691502) is (4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-[2-(4-ethylcyclohexyl)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-ethylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for (4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-[2-(4-ethylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one is CCC1=C(C(=O)CC2CCC(CC)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-ethylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is BGKVOJONMIIZFZ-ABNGFUMUSA-N. The full InChI is InChI=1S/C22H29ClN2O3/c1-3-13-5-7-14(8-6-13)11-19(27)20-17(4-2)24-22(28)25-21(20)15-9-10-18(26)16(23)12-15/h9-10,12-14,21,26H,3-8,11H2,1-2H3,(H2,24,25,28)/t13?,14?,21-/m0/s1.
What are the key properties of (4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-[2-(4-ethylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one?
(4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-[2-(4-ethylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 404.94 g/mol, XLogP of 5.24, 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-ethylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 70691502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).