1-chloro-5,6-dihydro-4H-pyrimidine-5-carboxylic acid

C5H7ClN2O2 — CID 57186276

IUPAC1-chloro-5,6-dihydro-4H-pyrimidine-5-carboxylic acid
SMILESO=C(O)C1CN=CN(Cl)C1
InChIInChI=1S/C5H7ClN2O2/c6-8-2-4(5(9)10)1-7-3-8/h3-4H,1-2H2,(H,9,10)
InChIKeyVTVBEWSHYAXDBN-UHFFFAOYSA-N
MW162.58 g/mol
LogP0.18
Rot. Bonds1

About 1-chloro-5,6-dihydro-4H-pyrimidine-5-carboxylic acid

1-chloro-5,6-dihydro-4H-pyrimidine-5-carboxylic acid (PubChem CID 57186276) has the molecular formula C5H7ClN2O2 and a molecular weight of 162.58 g/mol. Its IUPAC name is 1-chloro-5,6-dihydro-4H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-chloro-5,6-dihydro-4H-pyrimidine-5-carboxylic acid
PubChem CID57186276
Molecular FormulaC5H7ClN2O2
Molecular Weight162.58 g/mol
Exact Mass162.02
IUPAC Name1-chloro-5,6-dihydro-4H-pyrimidine-5-carboxylic acid
SMILESO=C(O)C1CN=CN(Cl)C1
InChIInChI=1S/C5H7ClN2O2/c6-8-2-4(5(9)10)1-7-3-8/h3-4H,1-2H2,(H,9,10)
InChIKeyVTVBEWSHYAXDBN-UHFFFAOYSA-N
XLogP0.18
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.58
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

1-propyl-5,6-dihydro-4H-pyrimidine-5-carboxylic acid;hydrochloride
CID 70342986
3-(2,4-dihydroxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 136904347
1-cyanoazetidine-3-carboxylic acid
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1-(5,7-dichloro-1,3-benzoxazol-2-yl)azetidine-3-carboxylic acid
CID 122064411
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CID 106683486
1-[(2,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid
CID 65317178
1-(2-chloro-5-fluoro-4-pyridinyl)azetidine-3-carboxylic acid
CID 163368011
1-(4-cyanopyridazin-3-yl)azetidine-3-carboxylic acid
CID 80508256
1-(3-hydroxy-2-pyridinyl)azetidine-3-carboxylic acid
CID 71649635
1-[(3,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid
CID 65071689
1-(4-cyanopyrimidin-2-yl)azetidine-3-carboxylic acid
CID 107542992
1-[(5-chloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65071786

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5,6-dihydro-4H-pyrimidine-5-carboxylic acid?
The IUPAC name of 1-chloro-5,6-dihydro-4H-pyrimidine-5-carboxylic acid (CID 57186276) is 1-chloro-5,6-dihydro-4H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-chloro-5,6-dihydro-4H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 1-chloro-5,6-dihydro-4H-pyrimidine-5-carboxylic acid is O=C(O)C1CN=CN(Cl)C1.
What is the InChIKey of 1-chloro-5,6-dihydro-4H-pyrimidine-5-carboxylic acid?
The InChIKey is VTVBEWSHYAXDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClN2O2/c6-8-2-4(5(9)10)1-7-3-8/h3-4H,1-2H2,(H,9,10).
What are the key properties of 1-chloro-5,6-dihydro-4H-pyrimidine-5-carboxylic acid?
1-chloro-5,6-dihydro-4H-pyrimidine-5-carboxylic acid has a molecular weight of 162.58 g/mol, XLogP of 0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5,6-dihydro-4H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 57186276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).