4-[(5-chloro-2-oxopyrimidin-1-yl)methyl]pyrimidine-5-carboxylic acid

C10H7ClN4O3 — CID 102974030

IUPAC4-[(5-chloro-2-oxopyrimidin-1-yl)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1Cn1cc(Cl)cnc1=O
InChIInChI=1S/C10H7ClN4O3/c11-6-1-13-10(18)15(3-6)4-8-7(9(16)17)2-12-5-14-8/h1-3,5H,4H2,(H,16,17)
InChIKeyLGZYQZFNJQQEFT-UHFFFAOYSA-N
MW266.64 g/mol
LogP0.43
Rot. Bonds3

About 4-[(5-chloro-2-oxopyrimidin-1-yl)methyl]pyrimidine-5-carboxylic acid

4-[(5-chloro-2-oxopyrimidin-1-yl)methyl]pyrimidine-5-carboxylic acid (PubChem CID 102974030) has the molecular formula C10H7ClN4O3 and a molecular weight of 266.64 g/mol. Its IUPAC name is 4-[(5-chloro-2-oxopyrimidin-1-yl)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(5-chloro-2-oxopyrimidin-1-yl)methyl]pyrimidine-5-carboxylic acid
PubChem CID102974030
Molecular FormulaC10H7ClN4O3
Molecular Weight266.64 g/mol
Exact Mass266.02
IUPAC Name4-[(5-chloro-2-oxopyrimidin-1-yl)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1Cn1cc(Cl)cnc1=O
InChIInChI=1S/C10H7ClN4O3/c11-6-1-13-10(18)15(3-6)4-8-7(9(16)17)2-12-5-14-8/h1-3,5H,4H2,(H,16,17)
InChIKeyLGZYQZFNJQQEFT-UHFFFAOYSA-N
XLogP0.43
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.64
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]pyrimidine-5-carboxylic acid
CID 102973959
4-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]pyrimidine-5-carboxylic acid
CID 102974045
5-chloro-1-[(5-chloro-2-oxopyrimidin-1-yl)methyl]pyrimidin-2-one
CID 15650507
4-[(4-iodopyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid
CID 102973992
5-chloro-1-[[4-(hydroxymethyl)phenyl]methyl]pyrimidin-2-one
CID 113365908
4-[(2-methyl-4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]pyrimidine-5-carboxylic acid
CID 102974051
4-[(6-aminopurin-9-yl)methyl]pyrimidine-5-carboxylic acid
CID 102973944
4-[(4-phenylpyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid
CID 102973952
4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]pyrimidine-5-carboxylic acid
CID 102973880
4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 90787660
4-[(5-chloro-2-oxopyrimidin-1-yl)methoxymethyl]benzoic acid
CID 15042726
4-(1,4-diazepan-1-ylmethyl)pyrimidine-5-carboxylic acid
CID 102974209

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-oxopyrimidin-1-yl)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(5-chloro-2-oxopyrimidin-1-yl)methyl]pyrimidine-5-carboxylic acid (CID 102974030) is 4-[(5-chloro-2-oxopyrimidin-1-yl)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(5-chloro-2-oxopyrimidin-1-yl)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(5-chloro-2-oxopyrimidin-1-yl)methyl]pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1Cn1cc(Cl)cnc1=O.
What is the InChIKey of 4-[(5-chloro-2-oxopyrimidin-1-yl)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is LGZYQZFNJQQEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN4O3/c11-6-1-13-10(18)15(3-6)4-8-7(9(16)17)2-12-5-14-8/h1-3,5H,4H2,(H,16,17).
What are the key properties of 4-[(5-chloro-2-oxopyrimidin-1-yl)methyl]pyrimidine-5-carboxylic acid?
4-[(5-chloro-2-oxopyrimidin-1-yl)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 266.64 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-oxopyrimidin-1-yl)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102974030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).