6-(3-chloro-4-propan-2-ylphenyl)pyrimidine-4-carboxylic acid;pyrimidine-4-carboxylic acid;hydrochloride

C19H18Cl2N4O4 — CID 159383069

IUPAC6-(3-chloro-4-propan-2-ylphenyl)pyrimidine-4-carboxylic acid;pyrimidine-4-carboxylic acid;hydrochloride
SMILESCC(C)c1ccc(-c2cc(C(=O)O)ncn2)cc1Cl.Cl.O=C(O)c1ccncn1
InChIInChI=1S/C14H13ClN2O2.C5H4N2O2.ClH/c1-8(2)10-4-3-9(5-11(10)15)12-6-13(14(18)19)17-7-16-12;8-5(9)4-1-2-6-3-7-4;/h3-8H,1-2H3,(H,18,19);1-3H,(H,8,9);1H
InChIKeyHKKMVHWXQABOGJ-UHFFFAOYSA-N
MW437.28 g/mol
LogP4.22
Rot. Bonds4

About 6-(3-chloro-4-propan-2-ylphenyl)pyrimidine-4-carboxylic acid;pyrimidine-4-carboxylic acid;hydrochloride

6-(3-chloro-4-propan-2-ylphenyl)pyrimidine-4-carboxylic acid;pyrimidine-4-carboxylic acid;hydrochloride (PubChem CID 159383069) has the molecular formula C19H18Cl2N4O4 and a molecular weight of 437.28 g/mol. Its IUPAC name is 6-(3-chloro-4-propan-2-ylphenyl)pyrimidine-4-carboxylic acid;pyrimidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name6-(3-chloro-4-propan-2-ylphenyl)pyrimidine-4-carboxylic acid;pyrimidine-4-carboxylic acid;hydrochloride
PubChem CID159383069
Molecular FormulaC19H18Cl2N4O4
Molecular Weight437.28 g/mol
Exact Mass436.07
IUPAC Name6-(3-chloro-4-propan-2-ylphenyl)pyrimidine-4-carboxylic acid;pyrimidine-4-carboxylic acid;hydrochloride
SMILESCC(C)c1ccc(-c2cc(C(=O)O)ncn2)cc1Cl.Cl.O=C(O)c1ccncn1
InChIInChI=1S/C14H13ClN2O2.C5H4N2O2.ClH/c1-8(2)10-4-3-9(5-11(10)15)12-6-13(14(18)19)17-7-16-12;8-5(9)4-1-2-6-3-7-4;/h3-8H,1-2H3,(H,18,19);1-3H,(H,8,9);1H
InChIKeyHKKMVHWXQABOGJ-UHFFFAOYSA-N
XLogP4.22
TPSA126.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.28
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3-chloro-4-ethoxyphenyl)pyrimidine-4-carboxylic acid
CID 95482943
6-[3-chloro-4-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid
CID 162772506
6-[4-chloro-3-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid
CID 71282758
6-[3-chloro-4-[(dimethylamino)methyl]phenyl]pyrimidine-4-carboxylic acid
CID 71282739
methyl 6-(3-chloro-4-methylphenyl)pyrimidine-4-carboxylate
CID 67218962
6-(3-fluoro-4-propan-2-yloxyphenyl)pyrimidine-4-carboxylic acid
CID 95478846
6-[3-chloro-4-(oxetan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid
CID 71282615
6-(7-chloro-3H-benzimidazol-5-yl)pyrimidine-4-carboxylic acid
CID 71285522
6-(3,4-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
CID 67218717
6-(8-chloroimidazo[1,2-a]pyridin-6-yl)pyrimidine-4-carboxylic acid
CID 71282842
(3-chloro-4-methylphenyl)-pyrimidin-4-ylmethanone
CID 107559832
[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 123984314

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-propan-2-ylphenyl)pyrimidine-4-carboxylic acid;pyrimidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 6-(3-chloro-4-propan-2-ylphenyl)pyrimidine-4-carboxylic acid;pyrimidine-4-carboxylic acid;hydrochloride (CID 159383069) is 6-(3-chloro-4-propan-2-ylphenyl)pyrimidine-4-carboxylic acid;pyrimidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 6-(3-chloro-4-propan-2-ylphenyl)pyrimidine-4-carboxylic acid;pyrimidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 6-(3-chloro-4-propan-2-ylphenyl)pyrimidine-4-carboxylic acid;pyrimidine-4-carboxylic acid;hydrochloride is CC(C)c1ccc(-c2cc(C(=O)O)ncn2)cc1Cl.Cl.O=C(O)c1ccncn1.
What is the InChIKey of 6-(3-chloro-4-propan-2-ylphenyl)pyrimidine-4-carboxylic acid;pyrimidine-4-carboxylic acid;hydrochloride?
The InChIKey is HKKMVHWXQABOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2.C5H4N2O2.ClH/c1-8(2)10-4-3-9(5-11(10)15)12-6-13(14(18)19)17-7-16-12;8-5(9)4-1-2-6-3-7-4;/h3-8H,1-2H3,(H,18,19);1-3H,(H,8,9);1H.
What are the key properties of 6-(3-chloro-4-propan-2-ylphenyl)pyrimidine-4-carboxylic acid;pyrimidine-4-carboxylic acid;hydrochloride?
6-(3-chloro-4-propan-2-ylphenyl)pyrimidine-4-carboxylic acid;pyrimidine-4-carboxylic acid;hydrochloride has a molecular weight of 437.28 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-propan-2-ylphenyl)pyrimidine-4-carboxylic acid;pyrimidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 159383069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).