4-(3-chloro-4-hydroxyphenyl)-5-(5-cyclohexyl-1,3-oxazol-2-yl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one

C21H24ClN3O3 — CID 70901568

IUPAC4-(3-chloro-4-hydroxyphenyl)-5-(5-cyclohexyl-1,3-oxazol-2-yl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCC1=C(c2ncc(C3CCCCC3)o2)C(c2ccc(O)c(Cl)c2)NC(=O)N1
InChIInChI=1S/C21H24ClN3O3/c1-2-15-18(20-23-11-17(28-20)12-6-4-3-5-7-12)19(25-21(27)24-15)13-8-9-16(26)14(22)10-13/h8-12,19,26H,2-7H2,1H3,(H2,24,25,27)
InChIKeyMLFSXZSMRUFYBO-UHFFFAOYSA-N
MW401.89 g/mol
LogP5.26
Rot. Bonds4

About 4-(3-chloro-4-hydroxyphenyl)-5-(5-cyclohexyl-1,3-oxazol-2-yl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one

4-(3-chloro-4-hydroxyphenyl)-5-(5-cyclohexyl-1,3-oxazol-2-yl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 70901568) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is 4-(3-chloro-4-hydroxyphenyl)-5-(5-cyclohexyl-1,3-oxazol-2-yl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-(3-chloro-4-hydroxyphenyl)-5-(5-cyclohexyl-1,3-oxazol-2-yl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID70901568
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name4-(3-chloro-4-hydroxyphenyl)-5-(5-cyclohexyl-1,3-oxazol-2-yl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCC1=C(c2ncc(C3CCCCC3)o2)C(c2ccc(O)c(Cl)c2)NC(=O)N1
InChIInChI=1S/C21H24ClN3O3/c1-2-15-18(20-23-11-17(28-20)12-6-4-3-5-7-12)19(25-21(27)24-15)13-8-9-16(26)14(22)10-13/h8-12,19,26H,2-7H2,1H3,(H2,24,25,27)
InChIKeyMLFSXZSMRUFYBO-UHFFFAOYSA-N
XLogP5.26
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.89
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-hydroxyphenyl)-5-(5-cyclohexyl-1,3-oxazol-2-yl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 4-(3-chloro-4-hydroxyphenyl)-5-(5-cyclohexyl-1,3-oxazol-2-yl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one (CID 70901568) is 4-(3-chloro-4-hydroxyphenyl)-5-(5-cyclohexyl-1,3-oxazol-2-yl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 4-(3-chloro-4-hydroxyphenyl)-5-(5-cyclohexyl-1,3-oxazol-2-yl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 4-(3-chloro-4-hydroxyphenyl)-5-(5-cyclohexyl-1,3-oxazol-2-yl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one is CCC1=C(c2ncc(C3CCCCC3)o2)C(c2ccc(O)c(Cl)c2)NC(=O)N1.
What is the InChIKey of 4-(3-chloro-4-hydroxyphenyl)-5-(5-cyclohexyl-1,3-oxazol-2-yl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is MLFSXZSMRUFYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-2-15-18(20-23-11-17(28-20)12-6-4-3-5-7-12)19(25-21(27)24-15)13-8-9-16(26)14(22)10-13/h8-12,19,26H,2-7H2,1H3,(H2,24,25,27).
What are the key properties of 4-(3-chloro-4-hydroxyphenyl)-5-(5-cyclohexyl-1,3-oxazol-2-yl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one?
4-(3-chloro-4-hydroxyphenyl)-5-(5-cyclohexyl-1,3-oxazol-2-yl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 401.89 g/mol, XLogP of 5.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-hydroxyphenyl)-5-(5-cyclohexyl-1,3-oxazol-2-yl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 70901568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).