2-[hexyl(methyl)amino]-4-methylpyrimidine-5-carboxylic acid

C13H21N3O2 — CID 91210438

IUPAC2-[hexyl(methyl)amino]-4-methylpyrimidine-5-carboxylic acid
SMILESCCCCCCN(C)c1ncc(C(=O)O)c(C)n1
InChIInChI=1S/C13H21N3O2/c1-4-5-6-7-8-16(3)13-14-9-11(12(17)18)10(2)15-13/h9H,4-8H2,1-3H3,(H,17,18)
InChIKeyRCZKVYCISMEKTG-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.50
Rot. Bonds7

About 2-[hexyl(methyl)amino]-4-methylpyrimidine-5-carboxylic acid

2-[hexyl(methyl)amino]-4-methylpyrimidine-5-carboxylic acid (PubChem CID 91210438) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[hexyl(methyl)amino]-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[hexyl(methyl)amino]-4-methylpyrimidine-5-carboxylic acid
PubChem CID91210438
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-[hexyl(methyl)amino]-4-methylpyrimidine-5-carboxylic acid
SMILESCCCCCCN(C)c1ncc(C(=O)O)c(C)n1
InChIInChI=1S/C13H21N3O2/c1-4-5-6-7-8-16(3)13-14-9-11(12(17)18)10(2)15-13/h9H,4-8H2,1-3H3,(H,17,18)
InChIKeyRCZKVYCISMEKTG-UHFFFAOYSA-N
XLogP2.50
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(dipropylamino)-4-methylpyrimidine-5-carboxylic acid
CID 83181799
4-methyl-2-[methyl(3,3,3-trifluoropropyl)amino]pyrimidine-5-carboxylic acid
CID 83181767
(4,4-difluoro-3-methylbut-3-enyl) 4-methyl-2-[methyl(pentyl)amino]pyrimidine-5-carboxylate
CID 69182304
ethyl 2-[3-hydroxypropyl(methyl)amino]-4-methylpyrimidine-5-carboxylate
CID 114230720
2-[bis(2-hydroxyethyl)amino]-4-methylpyrimidine-5-carboxylic acid
CID 83181146
2-[butyl(methyl)amino]pyrimidine-5-carboxylic acid
CID 82283844
2-[3-(diethylamino)propyl-ethylamino]-4-methylpyrimidine-5-carboxylic acid
CID 102994032
2-[ethyl(propan-2-yl)amino]-4-methylpyrimidine-5-carboxylic acid
CID 83181140
4-methyl-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pyrimidine-5-carboxylic acid
CID 83181099
2-[cyclopropyl(methyl)amino]-4-methylpyrimidine-5-carboxylic acid
CID 83181070
4-methyl-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]pyrimidine-5-carboxylic acid
CID 83181466
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-4-methylpyrimidine-5-carboxylic acid
CID 83184172

Frequently Asked Questions

What is the IUPAC name of 2-[hexyl(methyl)amino]-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[hexyl(methyl)amino]-4-methylpyrimidine-5-carboxylic acid (CID 91210438) is 2-[hexyl(methyl)amino]-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[hexyl(methyl)amino]-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[hexyl(methyl)amino]-4-methylpyrimidine-5-carboxylic acid is CCCCCCN(C)c1ncc(C(=O)O)c(C)n1.
What is the InChIKey of 2-[hexyl(methyl)amino]-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is RCZKVYCISMEKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-4-5-6-7-8-16(3)13-14-9-11(12(17)18)10(2)15-13/h9H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 2-[hexyl(methyl)amino]-4-methylpyrimidine-5-carboxylic acid?
2-[hexyl(methyl)amino]-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hexyl(methyl)amino]-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 91210438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).