3-(4-chloro-2-cyclobutylpyrimidin-5-yl)propanoic acid

C11H13ClN2O2 — CID 117225456

IUPAC3-(4-chloro-2-cyclobutylpyrimidin-5-yl)propanoic acid
SMILESO=C(O)CCc1cnc(C2CCC2)nc1Cl
InChIInChI=1S/C11H13ClN2O2/c12-10-8(4-5-9(15)16)6-13-11(14-10)7-2-1-3-7/h6-7H,1-5H2,(H,15,16)
InChIKeyVPNCMBUCQXVPGM-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.41
Rot. Bonds4

About 3-(4-chloro-2-cyclobutylpyrimidin-5-yl)propanoic acid

3-(4-chloro-2-cyclobutylpyrimidin-5-yl)propanoic acid (PubChem CID 117225456) has the molecular formula C11H13ClN2O2 and a molecular weight of 240.69 g/mol. Its IUPAC name is 3-(4-chloro-2-cyclobutylpyrimidin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-chloro-2-cyclobutylpyrimidin-5-yl)propanoic acid
PubChem CID117225456
Molecular FormulaC11H13ClN2O2
Molecular Weight240.69 g/mol
Exact Mass240.07
IUPAC Name3-(4-chloro-2-cyclobutylpyrimidin-5-yl)propanoic acid
SMILESO=C(O)CCc1cnc(C2CCC2)nc1Cl
InChIInChI=1S/C11H13ClN2O2/c12-10-8(4-5-9(15)16)6-13-11(14-10)7-2-1-3-7/h6-7H,1-5H2,(H,15,16)
InChIKeyVPNCMBUCQXVPGM-UHFFFAOYSA-N
XLogP2.41
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chloro-2-cyclobutylpyrimidin-5-yl)methanamine
CID 83852073
3-[4-chloro-2-(cyclopropylmethyl)pyrimidin-5-yl]propanoic acid
CID 96591068
2-(4-bromo-2-cyclobutylpyrimidin-5-yl)acetic acid
CID 83852903
3-[4-chloro-2-(thiophen-2-ylmethyl)pyrimidin-5-yl]propanoic acid
CID 117225466
5-chloro-2-cyclohexylpyrimidine-4-carboxylic acid
CID 82168565
3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)propanoic acid
CID 64982441
5-bromo-4-chloro-2-cyclooctylpyrimidine
CID 80603225
3-(4,6-dichloro-3-pyridinyl)propanoic acid
CID 116519709
2-cyclobutyl-4-methylsulfanylpyrimidine-5-carboxylic acid
CID 83852465
2-cyclobutyl-4-(difluoromethyl)pyrimidine-5-carboxylic acid
CID 64986088
3-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)propanoic acid
CID 65390508
3-(5-cycloheptyl-1,3-oxazol-2-yl)propanoic acid
CID 115042041

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-cyclobutylpyrimidin-5-yl)propanoic acid?
The IUPAC name of 3-(4-chloro-2-cyclobutylpyrimidin-5-yl)propanoic acid (CID 117225456) is 3-(4-chloro-2-cyclobutylpyrimidin-5-yl)propanoic acid.
What is the SMILES notation for 3-(4-chloro-2-cyclobutylpyrimidin-5-yl)propanoic acid?
The canonical SMILES for 3-(4-chloro-2-cyclobutylpyrimidin-5-yl)propanoic acid is O=C(O)CCc1cnc(C2CCC2)nc1Cl.
What is the InChIKey of 3-(4-chloro-2-cyclobutylpyrimidin-5-yl)propanoic acid?
The InChIKey is VPNCMBUCQXVPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2/c12-10-8(4-5-9(15)16)6-13-11(14-10)7-2-1-3-7/h6-7H,1-5H2,(H,15,16).
What are the key properties of 3-(4-chloro-2-cyclobutylpyrimidin-5-yl)propanoic acid?
3-(4-chloro-2-cyclobutylpyrimidin-5-yl)propanoic acid has a molecular weight of 240.69 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-cyclobutylpyrimidin-5-yl)propanoic acid is sourced from PubChem (CID 117225456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).