[2-(4-methylphenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl] acetate

C21H19N3O5 — CID 151530111

IUPAC[2-(4-methylphenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl] acetate
SMILESCC(=O)On1c(-c2ccc(C)cc2)ncc(NC(=O)OCc2ccccc2)c1=O
InChIInChI=1S/C21H19N3O5/c1-14-8-10-17(11-9-14)19-22-12-18(20(26)24(19)29-15(2)25)23-21(27)28-13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,23,27)
InChIKeyPWHFBFFUQHBXFE-UHFFFAOYSA-N
MW393.40 g/mol
LogP2.94
Rot. Bonds5

About [2-(4-methylphenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl] acetate

[2-(4-methylphenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl] acetate (PubChem CID 151530111) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is [2-(4-methylphenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl] acetate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl] acetate
PubChem CID151530111
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name[2-(4-methylphenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl] acetate
SMILESCC(=O)On1c(-c2ccc(C)cc2)ncc(NC(=O)OCc2ccccc2)c1=O
InChIInChI=1S/C21H19N3O5/c1-14-8-10-17(11-9-14)19-22-12-18(20(26)24(19)29-15(2)25)23-21(27)28-13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,23,27)
InChIKeyPWHFBFFUQHBXFE-UHFFFAOYSA-N
XLogP2.94
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl N-[6-oxo-1-(2-oxoethyl)-2-phenylpyrimidin-5-yl]carbamate
CID 10361338
2-[2-(4-chlorophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetic acid
CID 10093188
benzyl N-(2-methyl-6-oxo-1H-pyrimidin-5-yl)carbamate
CID 11161253
benzyl N-[2-(3-chlorophenyl)-6-oxo-1-(2-oxoethyl)pyrimidin-5-yl]carbamate
CID 15895419
benzyl N-(2-bromo-5-methylphenyl)carbamate
CID 130581055
benzyl N-(2-ethyl-5-methylphenyl)carbamate
CID 174585145
benzyl N-(2-methyl-3-pyridinyl)carbamate
CID 10514300
benzyl N-(3-methyl-4-pyridinyl)carbamate
CID 130580947
2-[6-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]acetate
CID 18172501
benzyl N-[2-(4-nitrophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate
CID 10415744
benzyl N-[1-[2-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate
CID 10652253
benzyl N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)carbamate
CID 70699902

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl] acetate?
The IUPAC name of [2-(4-methylphenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl] acetate (CID 151530111) is [2-(4-methylphenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl] acetate.
What is the SMILES notation for [2-(4-methylphenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl] acetate?
The canonical SMILES for [2-(4-methylphenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl] acetate is CC(=O)On1c(-c2ccc(C)cc2)ncc(NC(=O)OCc2ccccc2)c1=O.
What is the InChIKey of [2-(4-methylphenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl] acetate?
The InChIKey is PWHFBFFUQHBXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-14-8-10-17(11-9-14)19-22-12-18(20(26)24(19)29-15(2)25)23-21(27)28-13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,23,27).
What are the key properties of [2-(4-methylphenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl] acetate?
[2-(4-methylphenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl] acetate has a molecular weight of 393.40 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl] acetate is sourced from PubChem (CID 151530111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).