2-[butyl(methyl)amino]-5-chloropyrimidine-4-carboxylic acid

C10H14ClN3O2 — CID 2312489

IUPAC2-[butyl(methyl)amino]-5-chloropyrimidine-4-carboxylic acid
SMILESCCCCN(C)c1ncc(Cl)c(C(=O)O)n1
InChIInChI=1S/C10H14ClN3O2/c1-3-4-5-14(2)10-12-6-7(11)8(13-10)9(15)16/h6H,3-5H2,1-2H3,(H,15,16)
InChIKeyYZNBLNJBPVVSBL-UHFFFAOYSA-N
MW243.69 g/mol
LogP2.06
Rot. Bonds5

About 2-[butyl(methyl)amino]-5-chloropyrimidine-4-carboxylic acid

2-[butyl(methyl)amino]-5-chloropyrimidine-4-carboxylic acid (PubChem CID 2312489) has the molecular formula C10H14ClN3O2 and a molecular weight of 243.69 g/mol. Its IUPAC name is 2-[butyl(methyl)amino]-5-chloropyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[butyl(methyl)amino]-5-chloropyrimidine-4-carboxylic acid
PubChem CID2312489
Molecular FormulaC10H14ClN3O2
Molecular Weight243.69 g/mol
Exact Mass243.08
IUPAC Name2-[butyl(methyl)amino]-5-chloropyrimidine-4-carboxylic acid
SMILESCCCCN(C)c1ncc(Cl)c(C(=O)O)n1
InChIInChI=1S/C10H14ClN3O2/c1-3-4-5-14(2)10-12-6-7(11)8(13-10)9(15)16/h6H,3-5H2,1-2H3,(H,15,16)
InChIKeyYZNBLNJBPVVSBL-UHFFFAOYSA-N
XLogP2.06
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Chloro-2-(methylsulfanyl)pyrimidine-4-carboxylic acid
CID 725711
4-Pyrimidinecarboxylic acid
CID 169306
5-Chloro-2-(pyrrolidin-1-yl)pyrimidine-4-carboxylic acid
CID 2312491
5-Chloro-2-(piperidin-1-yl)pyrimidine-4-carboxylic acid
CID 2325055
5-Chloropyrimidine-4-carboxylic acid
CID 20029396
5-Chloro-2-methanesulfonylpyrimidine-4-carboxylic acid
CID 1241459
5-Chloro-2-(4-morpholinyl)-4-pyrimidinecarboxylic acid
CID 2324915
2-Chloropyrimidine-4-carboxylic acid
CID 22135751
5-Chloro-2-(1-methylethyl)-4-pyrimidinecarboxylic acid
CID 47002314
5-Chloro-2-(diethylamino)pyrimidine-4-carboxylic acid
CID 2312493
2-Amino-5-chloropyrimidine-4-carboxylic acid
CID 97412
5-Chloro-2-methylpyrimidine-4-carboxylic acid
CID 676421

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(methyl)amino]-5-chloropyrimidine-4-carboxylic acid?
The IUPAC name of 2-[butyl(methyl)amino]-5-chloropyrimidine-4-carboxylic acid (CID 2312489) is 2-[butyl(methyl)amino]-5-chloropyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[butyl(methyl)amino]-5-chloropyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[butyl(methyl)amino]-5-chloropyrimidine-4-carboxylic acid is CCCCN(C)c1ncc(Cl)c(C(=O)O)n1.
What is the InChIKey of 2-[butyl(methyl)amino]-5-chloropyrimidine-4-carboxylic acid?
The InChIKey is YZNBLNJBPVVSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O2/c1-3-4-5-14(2)10-12-6-7(11)8(13-10)9(15)16/h6H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 2-[butyl(methyl)amino]-5-chloropyrimidine-4-carboxylic acid?
2-[butyl(methyl)amino]-5-chloropyrimidine-4-carboxylic acid has a molecular weight of 243.69 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(methyl)amino]-5-chloropyrimidine-4-carboxylic acid is sourced from PubChem (CID 2312489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).