N-(3-ethynylphenyl)-7-methylpyrido[4,3-d]pyrimidin-4-amine;hydrochloride

C16H13ClN4 — CID 22460869

IUPACN-(3-ethynylphenyl)-7-methylpyrido[4,3-d]pyrimidin-4-amine;hydrochloride
SMILESC#Cc1cccc(Nc2ncnc3cc(C)ncc23)c1.Cl
InChIInChI=1S/C16H12N4.ClH/c1-3-12-5-4-6-13(8-12)20-16-14-9-17-11(2)7-15(14)18-10-19-16;/h1,4-10H,2H3,(H,18,19,20);1H
InChIKeyLOXLJUYFTDRFPO-UHFFFAOYSA-N
MW296.76 g/mol
LogP3.48
Rot. Bonds2

About N-(3-ethynylphenyl)-7-methylpyrido[4,3-d]pyrimidin-4-amine;hydrochloride

N-(3-ethynylphenyl)-7-methylpyrido[4,3-d]pyrimidin-4-amine;hydrochloride (PubChem CID 22460869) has the molecular formula C16H13ClN4 and a molecular weight of 296.76 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-7-methylpyrido[4,3-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-7-methylpyrido[4,3-d]pyrimidin-4-amine;hydrochloride
PubChem CID22460869
Molecular FormulaC16H13ClN4
Molecular Weight296.76 g/mol
Exact Mass296.08
IUPAC NameN-(3-ethynylphenyl)-7-methylpyrido[4,3-d]pyrimidin-4-amine;hydrochloride
SMILESC#Cc1cccc(Nc2ncnc3cc(C)ncc23)c1.Cl
InChIInChI=1S/C16H12N4.ClH/c1-3-12-5-4-6-13(8-12)20-16-14-9-17-11(2)7-15(14)18-10-19-16;/h1,4-10H,2H3,(H,18,19,20);1H
InChIKeyLOXLJUYFTDRFPO-UHFFFAOYSA-N
XLogP3.48
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethynylphenyl)-6-methylpyrido[3,4-d]pyrimidin-4-amine
CID 22460851
4-(3-ethynylanilino)quinazoline-6,7-diol
CID 135610917
N-(3-ethynylphenyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine;hydrochloride
CID 18925061
N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride
CID 18925055
N-(3-ethynylphenyl)-7-propylsulfanylquinazolin-4-amine;hydrochloride
CID 18925082
methyl 4-(3-ethynylanilino)quinazoline-7-carboxylate;hydrochloride
CID 18925025
methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride
CID 18925071
N-(3-ethynylphenyl)-1-methylimidazo[4,5-g]quinazolin-8-amine
CID 15549232
4-chloro-6,7-dimethoxyquinazoline;N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 162132329
2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid
CID 87085203
N-(3-ethynylphenyl)-3H-dioxolo[3,4-g]quinazolin-8-amine
CID 23225844
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-7-methylpyrido[4,3-d]pyrimidin-4-amine;hydrochloride?
The IUPAC name of N-(3-ethynylphenyl)-7-methylpyrido[4,3-d]pyrimidin-4-amine;hydrochloride (CID 22460869) is N-(3-ethynylphenyl)-7-methylpyrido[4,3-d]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for N-(3-ethynylphenyl)-7-methylpyrido[4,3-d]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for N-(3-ethynylphenyl)-7-methylpyrido[4,3-d]pyrimidin-4-amine;hydrochloride is C#Cc1cccc(Nc2ncnc3cc(C)ncc23)c1.Cl.
What is the InChIKey of N-(3-ethynylphenyl)-7-methylpyrido[4,3-d]pyrimidin-4-amine;hydrochloride?
The InChIKey is LOXLJUYFTDRFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4.ClH/c1-3-12-5-4-6-13(8-12)20-16-14-9-17-11(2)7-15(14)18-10-19-16;/h1,4-10H,2H3,(H,18,19,20);1H.
What are the key properties of N-(3-ethynylphenyl)-7-methylpyrido[4,3-d]pyrimidin-4-amine;hydrochloride?
N-(3-ethynylphenyl)-7-methylpyrido[4,3-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 296.76 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-7-methylpyrido[4,3-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 22460869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).