4-[[methyl(pentan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid

C12H19N3O2 — CID 102974186

IUPAC4-[[methyl(pentan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid
SMILESCCCC(C)N(C)Cc1ncncc1C(=O)O
InChIInChI=1S/C12H19N3O2/c1-4-5-9(2)15(3)7-11-10(12(16)17)6-13-8-14-11/h6,8-9H,4-5,7H2,1-3H3,(H,16,17)
InChIKeyQMHVDJOCFVVLKF-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.80
Rot. Bonds6

About 4-[[methyl(pentan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid

4-[[methyl(pentan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid (PubChem CID 102974186) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-[[methyl(pentan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[methyl(pentan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid
PubChem CID102974186
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name4-[[methyl(pentan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid
SMILESCCCC(C)N(C)Cc1ncncc1C(=O)O
InChIInChI=1S/C12H19N3O2/c1-4-5-9(2)15(3)7-11-10(12(16)17)6-13-8-14-11/h6,8-9H,4-5,7H2,1-3H3,(H,16,17)
InChIKeyQMHVDJOCFVVLKF-UHFFFAOYSA-N
XLogP1.80
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[1-cyanopropan-2-yl(methyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 102974377
4-[[1-cyclopropylethyl(methyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 102974183
4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 102974264
4-[(hex-1-yn-3-ylamino)methyl]pyrimidine-5-carboxylic acid
CID 106231876
4-[(N-butylanilino)methyl]pyrimidine-5-carboxylic acid
CID 102974411
2-[[methyl(pentan-2-yl)amino]methyl]benzoic acid
CID 43572310
4-(propoxymethyl)pyrimidine-5-carboxylic acid
CID 102973610
4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 90787660
4-(propylsulfonylmethyl)pyrimidine-5-carboxylic acid
CID 102974083
4-[[methyl(oxan-4-ylmethyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 102974391
4-[(pent-4-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid
CID 103265980
4-[(3-cyano-N-methylanilino)methyl]pyrimidine-5-carboxylic acid
CID 102974357

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl(pentan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[methyl(pentan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid (CID 102974186) is 4-[[methyl(pentan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[methyl(pentan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[methyl(pentan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid is CCCC(C)N(C)Cc1ncncc1C(=O)O.
What is the InChIKey of 4-[[methyl(pentan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid?
The InChIKey is QMHVDJOCFVVLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-4-5-9(2)15(3)7-11-10(12(16)17)6-13-8-14-11/h6,8-9H,4-5,7H2,1-3H3,(H,16,17).
What are the key properties of 4-[[methyl(pentan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid?
4-[[methyl(pentan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl(pentan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102974186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).