5-bromo-2-N-(3-methylsulfanylphenyl)-4-N-prop-2-ynylpyrimidine-2,4-diamine

C14H13BrN4S — CID 58891355

IUPAC5-bromo-2-N-(3-methylsulfanylphenyl)-4-N-prop-2-ynylpyrimidine-2,4-diamine
SMILESC#CCNc1nc(Nc2cccc(SC)c2)ncc1Br
InChIInChI=1S/C14H13BrN4S/c1-3-7-16-13-12(15)9-17-14(19-13)18-10-5-4-6-11(8-10)20-2/h1,4-6,8-9H,7H2,2H3,(H2,16,17,18,19)
InChIKeyQHBZBEHTUZGOID-UHFFFAOYSA-N
MW349.26 g/mol
LogP3.75
Rot. Bonds5

About 5-bromo-2-N-(3-methylsulfanylphenyl)-4-N-prop-2-ynylpyrimidine-2,4-diamine

5-bromo-2-N-(3-methylsulfanylphenyl)-4-N-prop-2-ynylpyrimidine-2,4-diamine (PubChem CID 58891355) has the molecular formula C14H13BrN4S and a molecular weight of 349.26 g/mol. Its IUPAC name is 5-bromo-2-N-(3-methylsulfanylphenyl)-4-N-prop-2-ynylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-(3-methylsulfanylphenyl)-4-N-prop-2-ynylpyrimidine-2,4-diamine
PubChem CID58891355
Molecular FormulaC14H13BrN4S
Molecular Weight349.26 g/mol
Exact Mass348.00
IUPAC Name5-bromo-2-N-(3-methylsulfanylphenyl)-4-N-prop-2-ynylpyrimidine-2,4-diamine
SMILESC#CCNc1nc(Nc2cccc(SC)c2)ncc1Br
InChIInChI=1S/C14H13BrN4S/c1-3-7-16-13-12(15)9-17-14(19-13)18-10-5-4-6-11(8-10)20-2/h1,4-6,8-9H,7H2,2H3,(H2,16,17,18,19)
InChIKeyQHBZBEHTUZGOID-UHFFFAOYSA-N
XLogP3.75
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-bromo-2-N-(3-methylsulfanylphenyl)-4-N-prop-2-ynylpyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]-N-butylbenzenesulfonamide
CID 58891056
5-fluoro-2-N,4-N-bis(3-methylsulfanylphenyl)pyrimidine-2,4-diamine
CID 1284769
5-bromo-2-N-(4-methylsulfanylphenyl)-4-N-phenylpyrimidine-2,4-diamine
CID 59683156
5-chloro-2-N-ethyl-4-N-(3-methylsulfanylphenyl)pyrimidine-2,4-diamine
CID 80767890
2-[[5-bromo-2-(4-methylsulfanylanilino)pyrimidin-4-yl]amino]propan-1-ol
CID 67156567
5-fluoro-4-N-(2-methoxyphenyl)-2-N-(3-methylsulfanylphenyl)pyrimidine-2,4-diamine
CID 17311136
3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propanamide
CID 68621888
5-cyclopropyl-2-N-(3-methylsulfanylphenyl)pyrimidine-2,4-diamine
CID 67156362
5-bromo-4-N-(3-bromophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80761231
5-methyl-N-(3-methylsulfanylphenyl)-1H-imidazol-2-amine
CID 106555444
5-bromo-4-N-phenyl-2-N-[4-[2-(propan-2-ylamino)ethylamino]phenyl]pyrimidine-2,4-diamine
CID 10275057
4-[[5-methyl-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 58891102

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-(3-methylsulfanylphenyl)-4-N-prop-2-ynylpyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-(3-methylsulfanylphenyl)-4-N-prop-2-ynylpyrimidine-2,4-diamine (CID 58891355) is 5-bromo-2-N-(3-methylsulfanylphenyl)-4-N-prop-2-ynylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-(3-methylsulfanylphenyl)-4-N-prop-2-ynylpyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-(3-methylsulfanylphenyl)-4-N-prop-2-ynylpyrimidine-2,4-diamine is C#CCNc1nc(Nc2cccc(SC)c2)ncc1Br.
What is the InChIKey of 5-bromo-2-N-(3-methylsulfanylphenyl)-4-N-prop-2-ynylpyrimidine-2,4-diamine?
The InChIKey is QHBZBEHTUZGOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4S/c1-3-7-16-13-12(15)9-17-14(19-13)18-10-5-4-6-11(8-10)20-2/h1,4-6,8-9H,7H2,2H3,(H2,16,17,18,19).
What are the key properties of 5-bromo-2-N-(3-methylsulfanylphenyl)-4-N-prop-2-ynylpyrimidine-2,4-diamine?
5-bromo-2-N-(3-methylsulfanylphenyl)-4-N-prop-2-ynylpyrimidine-2,4-diamine has a molecular weight of 349.26 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-(3-methylsulfanylphenyl)-4-N-prop-2-ynylpyrimidine-2,4-diamine is sourced from PubChem (CID 58891355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).