2-[amino(sulfanyl)methyl]-N-benzylpyrimidine-5-carboxamide

C13H14N4OS — CID 134812711

IUPAC2-[amino(sulfanyl)methyl]-N-benzylpyrimidine-5-carboxamide
SMILESNC(S)c1ncc(C(=O)NCc2ccccc2)cn1
InChIInChI=1S/C13H14N4OS/c14-11(19)12-15-7-10(8-16-12)13(18)17-6-9-4-2-1-3-5-9/h1-5,7-8,11,19H,6,14H2,(H,17,18)
InChIKeyLXQZGZDJDDPTCD-UHFFFAOYSA-N
MW274.35 g/mol
LogP1.29
Rot. Bonds4

About 2-[amino(sulfanyl)methyl]-N-benzylpyrimidine-5-carboxamide

2-[amino(sulfanyl)methyl]-N-benzylpyrimidine-5-carboxamide (PubChem CID 134812711) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 2-[amino(sulfanyl)methyl]-N-benzylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[amino(sulfanyl)methyl]-N-benzylpyrimidine-5-carboxamide
PubChem CID134812711
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name2-[amino(sulfanyl)methyl]-N-benzylpyrimidine-5-carboxamide
SMILESNC(S)c1ncc(C(=O)NCc2ccccc2)cn1
InChIInChI=1S/C13H14N4OS/c14-11(19)12-15-7-10(8-16-12)13(18)17-6-9-4-2-1-3-5-9/h1-5,7-8,11,19H,6,14H2,(H,17,18)
InChIKeyLXQZGZDJDDPTCD-UHFFFAOYSA-N
XLogP1.29
TPSA80.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-amino-N-benzyl-5-chloropyridine-3-carboxamide
CID 62153073
2-(benzylamino)-N-[(4-chlorophenyl)methyl]pyrimidine-5-carboxamide
CID 109255380
N-benzyl-2-[(4-fluorophenyl)methylamino]pyrimidine-5-carboxamide
CID 109255220
N-benzyl-8-sulfanylquinoline-3-carboxamide
CID 71042979
ethyl 4-[[5-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109255349
N-benzylpyridine-3-carboxamide chloride
CID 21204170
N-benzyl-4-[4-(benzylcarbamoyl)benzoyl]benzamide
CID 20598592
2-amino-N-benzylpyridine-4-carboxamide
CID 18752897
6-chloro-N-[[4-(phenylmethoxymethyl)phenyl]methyl]pyridine-3-carboxamide
CID 46456887
2-(4-acetamidoanilino)-N-benzylpyrimidine-5-carboxamide
CID 109255327
N-benzyl-4-[4-(benzylcarbamoyl)phenoxy]benzamide
CID 2223099
N-benzylpyridine-4-carboxamide;hydrochloride
CID 110755427

Frequently Asked Questions

What is the IUPAC name of 2-[amino(sulfanyl)methyl]-N-benzylpyrimidine-5-carboxamide?
The IUPAC name of 2-[amino(sulfanyl)methyl]-N-benzylpyrimidine-5-carboxamide (CID 134812711) is 2-[amino(sulfanyl)methyl]-N-benzylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[amino(sulfanyl)methyl]-N-benzylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[amino(sulfanyl)methyl]-N-benzylpyrimidine-5-carboxamide is NC(S)c1ncc(C(=O)NCc2ccccc2)cn1.
What is the InChIKey of 2-[amino(sulfanyl)methyl]-N-benzylpyrimidine-5-carboxamide?
The InChIKey is LXQZGZDJDDPTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c14-11(19)12-15-7-10(8-16-12)13(18)17-6-9-4-2-1-3-5-9/h1-5,7-8,11,19H,6,14H2,(H,17,18).
What are the key properties of 2-[amino(sulfanyl)methyl]-N-benzylpyrimidine-5-carboxamide?
2-[amino(sulfanyl)methyl]-N-benzylpyrimidine-5-carboxamide has a molecular weight of 274.35 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(sulfanyl)methyl]-N-benzylpyrimidine-5-carboxamide is sourced from PubChem (CID 134812711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).