cyclohexylmethyl (4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H25ClN2O4 — CID 70680978

IUPACcyclohexylmethyl (4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=C(C(=O)OCC2CCCCC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1
InChIInChI=1S/C20H25ClN2O4/c1-2-15-17(19(25)27-11-12-6-4-3-5-7-12)18(23-20(26)22-15)13-8-9-16(24)14(21)10-13/h8-10,12,18,24H,2-7,11H2,1H3,(H2,22,23,26)/t18-/m0/s1
InChIKeyYEHVRFCCYHBCLY-SFHVURJKSA-N
MW392.88 g/mol
LogP4.19
Rot. Bonds5

About cyclohexylmethyl (4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

cyclohexylmethyl (4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 70680978) has the molecular formula C20H25ClN2O4 and a molecular weight of 392.88 g/mol. Its IUPAC name is cyclohexylmethyl (4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl (4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID70680978
Molecular FormulaC20H25ClN2O4
Molecular Weight392.88 g/mol
Exact Mass392.15
IUPAC Namecyclohexylmethyl (4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=C(C(=O)OCC2CCCCC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1
InChIInChI=1S/C20H25ClN2O4/c1-2-15-17(19(25)27-11-12-6-4-3-5-7-12)18(23-20(26)22-15)13-8-9-16(24)14(21)10-13/h8-10,12,18,24H,2-7,11H2,1H3,(H2,22,23,26)/t18-/m0/s1
InChIKeyYEHVRFCCYHBCLY-SFHVURJKSA-N
XLogP4.19
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl (4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of cyclohexylmethyl (4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 70680978) is cyclohexylmethyl (4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for cyclohexylmethyl (4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for cyclohexylmethyl (4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCC1=C(C(=O)OCC2CCCCC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1.
What is the InChIKey of cyclohexylmethyl (4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YEHVRFCCYHBCLY-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25ClN2O4/c1-2-15-17(19(25)27-11-12-6-4-3-5-7-12)18(23-20(26)22-15)13-8-9-16(24)14(21)10-13/h8-10,12,18,24H,2-7,11H2,1H3,(H2,22,23,26)/t18-/m0/s1.
What are the key properties of cyclohexylmethyl (4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
cyclohexylmethyl (4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 392.88 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl (4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 70680978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).