4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]pyrimidine-5-carboxylic acid

C14H17N3O2S — CID 102974264

IUPAC4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]pyrimidine-5-carboxylic acid
SMILESCC(C)N(Cc1cccs1)Cc1ncncc1C(=O)O
InChIInChI=1S/C14H17N3O2S/c1-10(2)17(7-11-4-3-5-20-11)8-13-12(14(18)19)6-15-9-16-13/h3-6,9-10H,7-8H2,1-2H3,(H,18,19)
InChIKeyHQKHRHJFXXTNNV-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.65
Rot. Bonds6

About 4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]pyrimidine-5-carboxylic acid

4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]pyrimidine-5-carboxylic acid (PubChem CID 102974264) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]pyrimidine-5-carboxylic acid
PubChem CID102974264
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]pyrimidine-5-carboxylic acid
SMILESCC(C)N(Cc1cccs1)Cc1ncncc1C(=O)O
InChIInChI=1S/C14H17N3O2S/c1-10(2)17(7-11-4-3-5-20-11)8-13-12(14(18)19)6-15-9-16-13/h3-6,9-10H,7-8H2,1-2H3,(H,18,19)
InChIKeyHQKHRHJFXXTNNV-UHFFFAOYSA-N
XLogP2.65
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-thiophen-2-ylethylamino)methyl]pyrimidine-5-carboxylic acid
CID 103235532
2-fluoro-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzoic acid
CID 106699173
4-[cyclopropyl(thiophen-2-ylmethyl)amino]pyrimidine-5-carboxylic acid
CID 114214176
4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]pyridine-2-carboxylic acid
CID 63883409
3-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]furan-2-carboxylic acid
CID 61451664
6-[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]pyridine-2-carboxylic acid
CID 61455935
4-N-propan-2-yl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,5-diamine
CID 79917686
4-[[(3-methoxyphenyl)methyl-methylamino]methyl]pyrimidine-5-carboxylic acid
CID 102974227
3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid
CID 61451665
(2S)-1-[propan-2-yl(thiophen-2-ylmethyl)amino]propan-2-ol
CID 106932766
1,1-dimethyl-3-propan-2-yl-3-(thiophen-2-ylmethyl)urea
CID 115591362
2-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 39248066

Frequently Asked Questions

What is the IUPAC name of 4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]pyrimidine-5-carboxylic acid (CID 102974264) is 4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]pyrimidine-5-carboxylic acid is CC(C)N(Cc1cccs1)Cc1ncncc1C(=O)O.
What is the InChIKey of 4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]pyrimidine-5-carboxylic acid?
The InChIKey is HQKHRHJFXXTNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-10(2)17(7-11-4-3-5-20-11)8-13-12(14(18)19)6-15-9-16-13/h3-6,9-10H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]pyrimidine-5-carboxylic acid?
4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]pyrimidine-5-carboxylic acid has a molecular weight of 291.38 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102974264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).