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

C17H17N3O6 — CID 135446262

IUPACmethyl 5-hydroxy-6-oxo-2-[1-(phenylmethoxycarbonylamino)cyclopropyl]-1H-pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2(NC(=O)OCc3ccccc3)CC2)[nH]c(=O)c1O
InChIInChI=1S/C17H17N3O6/c1-25-14(23)11-12(21)13(22)19-15(18-11)17(7-8-17)20-16(24)26-9-10-5-3-2-4-6-10/h2-6,21H,7-9H2,1H3,(H,20,24)(H,18,19,22)
InChIKeyYZSFANDVRAEDGA-UHFFFAOYSA-N
MW359.34 g/mol
LogP1.18
Rot. Bonds5

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

methyl 5-hydroxy-6-oxo-2-[1-(phenylmethoxycarbonylamino)cyclopropyl]-1H-pyrimidine-4-carboxylate (PubChem CID 135446262) has the molecular formula C17H17N3O6 and a molecular weight of 359.34 g/mol. Its IUPAC name is methyl 5-hydroxy-6-oxo-2-[1-(phenylmethoxycarbonylamino)cyclopropyl]-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-hydroxy-6-oxo-2-[1-(phenylmethoxycarbonylamino)cyclopropyl]-1H-pyrimidine-4-carboxylate
PubChem CID135446262
Molecular FormulaC17H17N3O6
Molecular Weight359.34 g/mol
Exact Mass359.11
IUPAC Namemethyl 5-hydroxy-6-oxo-2-[1-(phenylmethoxycarbonylamino)cyclopropyl]-1H-pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2(NC(=O)OCc3ccccc3)CC2)[nH]c(=O)c1O
InChIInChI=1S/C17H17N3O6/c1-25-14(23)11-12(21)13(22)19-15(18-11)17(7-8-17)20-16(24)26-9-10-5-3-2-4-6-10/h2-6,21H,7-9H2,1H3,(H,20,24)(H,18,19,22)
InChIKeyYZSFANDVRAEDGA-UHFFFAOYSA-N
XLogP1.18
TPSA130.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-hydroxy-2-[(2S)-5-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]-6-oxo-1H-pyrimidine-4-carboxylate
CID 135796723
benzyl N-[1-(4-fluorophenyl)cyclopropyl]carbamate
CID 53216887
4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoic acid
CID 165466082
methyl 5-hydroxy-1-methyl-6-oxo-2-[2-(phenylmethoxycarbonylamino)propan-2-yl]pyrimidine-4-carboxylate
CID 54690598
benzyl N-(3-oxo-2-azabicyclo[2.2.1]heptan-4-yl)carbamate
CID 171107393
methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-4-carboxylate
CID 131866293
benzyl N-[(3-fluoropyrrolidin-3-yl)methyl]carbamate
CID 118798402
ethyl 2,3,5-trifluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate
CID 10363157
methyl 2-cyclopropyl-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
CID 137027779
benzyl N-[1-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]cyclopropyl]carbamate
CID 162700856
benzyl N-[(3R)-3-methylazepan-3-yl]carbamate
CID 175203765
benzyl N-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]carbamate
CID 139248273

Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-6-oxo-2-[1-(phenylmethoxycarbonylamino)cyclopropyl]-1H-pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-hydroxy-6-oxo-2-[1-(phenylmethoxycarbonylamino)cyclopropyl]-1H-pyrimidine-4-carboxylate (CID 135446262) is methyl 5-hydroxy-6-oxo-2-[1-(phenylmethoxycarbonylamino)cyclopropyl]-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-hydroxy-6-oxo-2-[1-(phenylmethoxycarbonylamino)cyclopropyl]-1H-pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-hydroxy-6-oxo-2-[1-(phenylmethoxycarbonylamino)cyclopropyl]-1H-pyrimidine-4-carboxylate is COC(=O)c1nc(C2(NC(=O)OCc3ccccc3)CC2)[nH]c(=O)c1O.
What is the InChIKey of methyl 5-hydroxy-6-oxo-2-[1-(phenylmethoxycarbonylamino)cyclopropyl]-1H-pyrimidine-4-carboxylate?
The InChIKey is YZSFANDVRAEDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6/c1-25-14(23)11-12(21)13(22)19-15(18-11)17(7-8-17)20-16(24)26-9-10-5-3-2-4-6-10/h2-6,21H,7-9H2,1H3,(H,20,24)(H,18,19,22).
What are the key properties of methyl 5-hydroxy-6-oxo-2-[1-(phenylmethoxycarbonylamino)cyclopropyl]-1H-pyrimidine-4-carboxylate?
methyl 5-hydroxy-6-oxo-2-[1-(phenylmethoxycarbonylamino)cyclopropyl]-1H-pyrimidine-4-carboxylate has a molecular weight of 359.34 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-6-oxo-2-[1-(phenylmethoxycarbonylamino)cyclopropyl]-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 135446262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).