6-(3-ethynylphenyl)-8-N-methylpyrido[3,2-d]pyrimidine-4,8-diamine

C16H13N5 — CID 155364434

IUPAC6-(3-ethynylphenyl)-8-N-methylpyrido[3,2-d]pyrimidine-4,8-diamine
SMILESC#Cc1cccc(-c2cc(NC)c3ncnc(N)c3n2)c1
InChIInChI=1S/C16H13N5/c1-3-10-5-4-6-11(7-10)12-8-13(18-2)14-15(21-12)16(17)20-9-19-14/h1,4-9H,2H3,(H,18,21)(H2,17,19,20)
InChIKeyPSVLYRXLFURECT-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.30
Rot. Bonds2

About 6-(3-ethynylphenyl)-8-N-methylpyrido[3,2-d]pyrimidine-4,8-diamine

6-(3-ethynylphenyl)-8-N-methylpyrido[3,2-d]pyrimidine-4,8-diamine (PubChem CID 155364434) has the molecular formula C16H13N5 and a molecular weight of 275.31 g/mol. Its IUPAC name is 6-(3-ethynylphenyl)-8-N-methylpyrido[3,2-d]pyrimidine-4,8-diamine.

Molecular Properties

Compound Name6-(3-ethynylphenyl)-8-N-methylpyrido[3,2-d]pyrimidine-4,8-diamine
PubChem CID155364434
Molecular FormulaC16H13N5
Molecular Weight275.31 g/mol
Exact Mass275.12
IUPAC Name6-(3-ethynylphenyl)-8-N-methylpyrido[3,2-d]pyrimidine-4,8-diamine
SMILESC#Cc1cccc(-c2cc(NC)c3ncnc(N)c3n2)c1
InChIInChI=1S/C16H13N5/c1-3-10-5-4-6-11(7-10)12-8-13(18-2)14-15(21-12)16(17)20-9-19-14/h1,4-9H,2H3,(H,18,21)(H2,17,19,20)
InChIKeyPSVLYRXLFURECT-UHFFFAOYSA-N
XLogP2.30
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(3-ethynylphenyl)-8-N-methylpyrido[3,2-d]pyrimidine-4,8-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

6-phenyl-8-N-propan-2-ylpyrido[3,2-d]pyrimidine-4,8-diamine
CID 163213205
4-amino-6-(3-ethynylphenyl)-1H-pyrido[3,2-d]pyrimidin-2-one
CID 163213176
4-(3,3-dimethylazetidin-1-yl)-6-(3-ethynylphenyl)pyrido[3,2-d]pyrimidine
CID 155364533
N-cyclobutyl-6-(3-ethynylphenyl)pyrido[3,2-d]pyrimidin-4-amine
CID 163213153
6-(3-ethynylphenyl)-4-methylpyridine-2-carboxamide
CID 144793661
(3R)-3-[2-[3-(4-amino-8-phenylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpiperidin-2-one
CID 166766008
(3R)-3-[2-[3-[4-amino-8-(3,3-difluoroazetidin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 155340877
2-(3-ethynylphenyl)quinazolin-4-amine
CID 141438841
4-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methyl-2H-pyrrol-5-one
CID 155364532
(2S)-2-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-2-hydroxy-5,5-dimethylcyclopentan-1-one
CID 155340705
(3R)-3-[2-[3-[4-amino-8-[3-(trifluoromethyl)azetidin-1-yl]pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 155340901
methyl 6-(3-ethynylphenyl)-3-methylpyridine-2-carboxylate
CID 144793747

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethynylphenyl)-8-N-methylpyrido[3,2-d]pyrimidine-4,8-diamine?
The IUPAC name of 6-(3-ethynylphenyl)-8-N-methylpyrido[3,2-d]pyrimidine-4,8-diamine (CID 155364434) is 6-(3-ethynylphenyl)-8-N-methylpyrido[3,2-d]pyrimidine-4,8-diamine.
What is the SMILES notation for 6-(3-ethynylphenyl)-8-N-methylpyrido[3,2-d]pyrimidine-4,8-diamine?
The canonical SMILES for 6-(3-ethynylphenyl)-8-N-methylpyrido[3,2-d]pyrimidine-4,8-diamine is C#Cc1cccc(-c2cc(NC)c3ncnc(N)c3n2)c1.
What is the InChIKey of 6-(3-ethynylphenyl)-8-N-methylpyrido[3,2-d]pyrimidine-4,8-diamine?
The InChIKey is PSVLYRXLFURECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5/c1-3-10-5-4-6-11(7-10)12-8-13(18-2)14-15(21-12)16(17)20-9-19-14/h1,4-9H,2H3,(H,18,21)(H2,17,19,20).
What are the key properties of 6-(3-ethynylphenyl)-8-N-methylpyrido[3,2-d]pyrimidine-4,8-diamine?
6-(3-ethynylphenyl)-8-N-methylpyrido[3,2-d]pyrimidine-4,8-diamine has a molecular weight of 275.31 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethynylphenyl)-8-N-methylpyrido[3,2-d]pyrimidine-4,8-diamine is sourced from PubChem (CID 155364434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).