4-[(2-thiophen-2-ylethylamino)methyl]pyrimidine-5-carboxylic acid

C12H13N3O2S — CID 103235532

IUPAC4-[(2-thiophen-2-ylethylamino)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CNCCc1cccs1
InChIInChI=1S/C12H13N3O2S/c16-12(17)10-6-14-8-15-11(10)7-13-4-3-9-2-1-5-18-9/h1-2,5-6,8,13H,3-4,7H2,(H,16,17)
InChIKeySZUHMKWDAIYRBA-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.57
Rot. Bonds6

About 4-[(2-thiophen-2-ylethylamino)methyl]pyrimidine-5-carboxylic acid

4-[(2-thiophen-2-ylethylamino)methyl]pyrimidine-5-carboxylic acid (PubChem CID 103235532) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-[(2-thiophen-2-ylethylamino)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2-thiophen-2-ylethylamino)methyl]pyrimidine-5-carboxylic acid
PubChem CID103235532
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name4-[(2-thiophen-2-ylethylamino)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CNCCc1cccs1
InChIInChI=1S/C12H13N3O2S/c16-12(17)10-6-14-8-15-11(10)7-13-4-3-9-2-1-5-18-9/h1-2,5-6,8,13H,3-4,7H2,(H,16,17)
InChIKeySZUHMKWDAIYRBA-UHFFFAOYSA-N
XLogP1.57
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(4-chlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid
CID 103247044
4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 102974264
4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]pyrimidine-5-carboxylic acid
CID 106305652
4-(methoxymethyl)-2-(2-thiophen-2-ylethylamino)pyrimidine-5-carboxylic acid
CID 91905880
N-(1,3-thiazol-5-ylmethyl)-2-thiophen-2-ylethanamine
CID 62759033
2-(2-thiophen-2-ylethylamino)acetic acid
CID 28888414
4-[cyclopropyl(thiophen-2-ylmethyl)amino]pyrimidine-5-carboxylic acid
CID 114214176
4-[(3-pyrazol-1-ylpropylamino)methyl]pyrimidine-5-carboxylic acid
CID 103263433
4-[(2-butoxyethylamino)methyl]pyrimidine-5-carboxylic acid
CID 103242705
4-[(pyrrol-1-ylamino)methyl]pyrimidine-5-carboxylic acid
CID 103255594
4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]pyrimidine-5-carboxylic acid
CID 103256332
4-[[(3-methoxyphenyl)methylamino]methyl]pyrimidine-5-carboxylic acid
CID 103239885

Frequently Asked Questions

What is the IUPAC name of 4-[(2-thiophen-2-ylethylamino)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(2-thiophen-2-ylethylamino)methyl]pyrimidine-5-carboxylic acid (CID 103235532) is 4-[(2-thiophen-2-ylethylamino)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(2-thiophen-2-ylethylamino)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(2-thiophen-2-ylethylamino)methyl]pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1CNCCc1cccs1.
What is the InChIKey of 4-[(2-thiophen-2-ylethylamino)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is SZUHMKWDAIYRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c16-12(17)10-6-14-8-15-11(10)7-13-4-3-9-2-1-5-18-9/h1-2,5-6,8,13H,3-4,7H2,(H,16,17).
What are the key properties of 4-[(2-thiophen-2-ylethylamino)methyl]pyrimidine-5-carboxylic acid?
4-[(2-thiophen-2-ylethylamino)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 263.32 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-thiophen-2-ylethylamino)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 103235532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).