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

C13H21N3O2 — CID 112518865

IUPAC4-[butyl(methyl)amino]-2-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCCCCN(C)c1nc(C(C)C)ncc1C(=O)O
InChIInChI=1S/C13H21N3O2/c1-5-6-7-16(4)12-10(13(17)18)8-14-11(15-12)9(2)3/h8-9H,5-7H2,1-4H3,(H,17,18)
InChIKeyUOQOIGZZAOLFHA-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.53
Rot. Bonds6

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

4-[butyl(methyl)amino]-2-propan-2-ylpyrimidine-5-carboxylic acid (PubChem CID 112518865) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[butyl(methyl)amino]-2-propan-2-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[butyl(methyl)amino]-2-propan-2-ylpyrimidine-5-carboxylic acid
PubChem CID112518865
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name4-[butyl(methyl)amino]-2-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCCCCN(C)c1nc(C(C)C)ncc1C(=O)O
InChIInChI=1S/C13H21N3O2/c1-5-6-7-16(4)12-10(13(17)18)8-14-11(15-12)9(2)3/h8-9H,5-7H2,1-4H3,(H,17,18)
InChIKeyUOQOIGZZAOLFHA-UHFFFAOYSA-N
XLogP2.53
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3,3-dimethylbutyl(methyl)amino]-2-methylpyrimidine-5-carboxylic acid
CID 115148828
6-chloro-2-[methyl(pentyl)amino]pyridine-3-carboxylic acid
CID 63380325
5-[butyl(cyclopropyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62086334
2-[hexyl(methyl)amino]-4-methylpyrimidine-5-carboxylic acid
CID 91210438
2-[butyl(methyl)amino]pyrimidine-5-carboxylic acid
CID 82283844
2-[butyl(methyl)amino]-5-(methanesulfonamido)pyridine-3-carboxylic acid
CID 53024534
4-[2-(2-hydroxyethoxy)ethyl-methylamino]-2-methylpyrimidine-5-carboxylic acid
CID 114243147
N-butyl-N-methyl-2-propan-2-yl-4-[(propan-2-ylamino)methyl]pyrimidin-5-amine
CID 62286155
5-(butylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62086122
4-(chloromethyl)-N-methyl-N-pentyl-2-propan-2-ylpyrimidin-5-amine
CID 62086546
2-[butyl(methyl)amino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid
CID 53093980
5-[3-(dimethylamino)propyl-ethylamino]-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 102993982

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(methyl)amino]-2-propan-2-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[butyl(methyl)amino]-2-propan-2-ylpyrimidine-5-carboxylic acid (CID 112518865) is 4-[butyl(methyl)amino]-2-propan-2-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[butyl(methyl)amino]-2-propan-2-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[butyl(methyl)amino]-2-propan-2-ylpyrimidine-5-carboxylic acid is CCCCN(C)c1nc(C(C)C)ncc1C(=O)O.
What is the InChIKey of 4-[butyl(methyl)amino]-2-propan-2-ylpyrimidine-5-carboxylic acid?
The InChIKey is UOQOIGZZAOLFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-5-6-7-16(4)12-10(13(17)18)8-14-11(15-12)9(2)3/h8-9H,5-7H2,1-4H3,(H,17,18).
What are the key properties of 4-[butyl(methyl)amino]-2-propan-2-ylpyrimidine-5-carboxylic acid?
4-[butyl(methyl)amino]-2-propan-2-ylpyrimidine-5-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(methyl)amino]-2-propan-2-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 112518865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).