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

C19H24N2O4 — CID 725124

IUPACcyclohexylmethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCC2CCCCC2)[C@H](c2cccc(O)c2)NC(=O)N1
InChIInChI=1S/C19H24N2O4/c1-12-16(18(23)25-11-13-6-3-2-4-7-13)17(21-19(24)20-12)14-8-5-9-15(22)10-14/h5,8-10,13,17,22H,2-4,6-7,11H2,1H3,(H2,20,21,24)/t17-/m0/s1
InChIKeyIFLGPPQRBNAMFH-KRWDZBQOSA-N
MW344.41 g/mol
LogP3.14
Rot. Bonds4

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

cyclohexylmethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 725124) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is cyclohexylmethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID725124
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Namecyclohexylmethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCC2CCCCC2)[C@H](c2cccc(O)c2)NC(=O)N1
InChIInChI=1S/C19H24N2O4/c1-12-16(18(23)25-11-13-6-3-2-4-7-13)17(21-19(24)20-12)14-8-5-9-15(22)10-14/h5,8-10,13,17,22H,2-4,6-7,11H2,1H3,(H2,20,21,24)/t17-/m0/s1
InChIKeyIFLGPPQRBNAMFH-KRWDZBQOSA-N
XLogP3.14
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.14
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-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of cyclohexylmethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 725124) is cyclohexylmethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for cyclohexylmethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for cyclohexylmethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCC2CCCCC2)[C@H](c2cccc(O)c2)NC(=O)N1.
What is the InChIKey of cyclohexylmethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is IFLGPPQRBNAMFH-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-12-16(18(23)25-11-13-6-3-2-4-7-13)17(21-19(24)20-12)14-8-5-9-15(22)10-14/h5,8-10,13,17,22H,2-4,6-7,11H2,1H3,(H2,20,21,24)/t17-/m0/s1.
What are the key properties of cyclohexylmethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
cyclohexylmethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 344.41 g/mol, XLogP of 3.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 725124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).