methyl 5-hydroxy-1-methyl-6-oxo-2-[2-(phenylmethoxycarbonylamino)propan-2-yl]pyrimidine-4-carboxylate

C18H21N3O6 — CID 54690598

IUPACmethyl 5-hydroxy-1-methyl-6-oxo-2-[2-(phenylmethoxycarbonylamino)propan-2-yl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C(C)(C)NC(=O)OCc2ccccc2)n(C)c(=O)c1O
InChIInChI=1S/C18H21N3O6/c1-18(2,20-17(25)27-10-11-8-6-5-7-9-11)16-19-12(15(24)26-4)13(22)14(23)21(16)3/h5-9,22H,10H2,1-4H3,(H,20,25)
InChIKeySNDXNBICJATRDW-UHFFFAOYSA-N
MW375.38 g/mol
LogP1.43
Rot. Bonds5

About methyl 5-hydroxy-1-methyl-6-oxo-2-[2-(phenylmethoxycarbonylamino)propan-2-yl]pyrimidine-4-carboxylate

methyl 5-hydroxy-1-methyl-6-oxo-2-[2-(phenylmethoxycarbonylamino)propan-2-yl]pyrimidine-4-carboxylate (PubChem CID 54690598) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is methyl 5-hydroxy-1-methyl-6-oxo-2-[2-(phenylmethoxycarbonylamino)propan-2-yl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-hydroxy-1-methyl-6-oxo-2-[2-(phenylmethoxycarbonylamino)propan-2-yl]pyrimidine-4-carboxylate
PubChem CID54690598
Molecular FormulaC18H21N3O6
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Namemethyl 5-hydroxy-1-methyl-6-oxo-2-[2-(phenylmethoxycarbonylamino)propan-2-yl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C(C)(C)NC(=O)OCc2ccccc2)n(C)c(=O)c1O
InChIInChI=1S/C18H21N3O6/c1-18(2,20-17(25)27-10-11-8-6-5-7-9-11)16-19-12(15(24)26-4)13(22)14(23)21(16)3/h5-9,22H,10H2,1-4H3,(H,20,25)
InChIKeySNDXNBICJATRDW-UHFFFAOYSA-N
XLogP1.43
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl N-[2-[5-butoxy-4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]carbamate
CID 71190525
methyl 5-hydroxy-6-oxo-2-[1-(phenylmethoxycarbonylamino)cyclopropyl]-1H-pyrimidine-4-carboxylate
CID 135446262
lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
CID 87939839
benzyl N-[(2R)-2-dimethoxyphosphoryl-3,3-dimethylbutan-2-yl]carbamate
CID 101460306
2-(2-aminopropan-2-yl)-6-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one;N-[2-[4-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]acetamide
CID 158295423
methyl (2R)-2-methyl-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 140762631
methyl 2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate
CID 100978063
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228
2-(2-aminopropan-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[2-(methylamino)propan-2-yl]-6-oxopyrimidine-4-carboxamide;methane
CID 158326909
methyl (2S)-3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
CID 102354501
methyl 3-[3-[2-(phenylmethoxycarbonylamino)propan-2-yl]-1,2-oxazol-5-yl]propanoate
CID 18682364
benzyl N-[2-(3-bromophenyl)propan-2-yl]carbamate
CID 58641875

Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-1-methyl-6-oxo-2-[2-(phenylmethoxycarbonylamino)propan-2-yl]pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-hydroxy-1-methyl-6-oxo-2-[2-(phenylmethoxycarbonylamino)propan-2-yl]pyrimidine-4-carboxylate (CID 54690598) is methyl 5-hydroxy-1-methyl-6-oxo-2-[2-(phenylmethoxycarbonylamino)propan-2-yl]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-hydroxy-1-methyl-6-oxo-2-[2-(phenylmethoxycarbonylamino)propan-2-yl]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-hydroxy-1-methyl-6-oxo-2-[2-(phenylmethoxycarbonylamino)propan-2-yl]pyrimidine-4-carboxylate is COC(=O)c1nc(C(C)(C)NC(=O)OCc2ccccc2)n(C)c(=O)c1O.
What is the InChIKey of methyl 5-hydroxy-1-methyl-6-oxo-2-[2-(phenylmethoxycarbonylamino)propan-2-yl]pyrimidine-4-carboxylate?
The InChIKey is SNDXNBICJATRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6/c1-18(2,20-17(25)27-10-11-8-6-5-7-9-11)16-19-12(15(24)26-4)13(22)14(23)21(16)3/h5-9,22H,10H2,1-4H3,(H,20,25).
What are the key properties of methyl 5-hydroxy-1-methyl-6-oxo-2-[2-(phenylmethoxycarbonylamino)propan-2-yl]pyrimidine-4-carboxylate?
methyl 5-hydroxy-1-methyl-6-oxo-2-[2-(phenylmethoxycarbonylamino)propan-2-yl]pyrimidine-4-carboxylate has a molecular weight of 375.38 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-1-methyl-6-oxo-2-[2-(phenylmethoxycarbonylamino)propan-2-yl]pyrimidine-4-carboxylate is sourced from PubChem (CID 54690598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).