3-[[6-(3-methyloxetane-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile

C19H19N5O2 — CID 57388989

IUPAC3-[[6-(3-methyloxetane-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile
SMILESCC1(C(=O)N2CCc3nc(Nc4cccc(C#N)c4)ncc3C2)COC1
InChIInChI=1S/C19H19N5O2/c1-19(11-26-12-19)17(25)24-6-5-16-14(10-24)9-21-18(23-16)22-15-4-2-3-13(7-15)8-20/h2-4,7,9H,5-6,10-12H2,1H3,(H,21,22,23)
InChIKeyQVWULJSCOBRPLD-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.01
Rot. Bonds3

About 3-[[6-(3-methyloxetane-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile

3-[[6-(3-methyloxetane-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 57388989) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 3-[[6-(3-methyloxetane-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[6-(3-methyloxetane-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile
PubChem CID57388989
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name3-[[6-(3-methyloxetane-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile
SMILESCC1(C(=O)N2CCc3nc(Nc4cccc(C#N)c4)ncc3C2)COC1
InChIInChI=1S/C19H19N5O2/c1-19(11-26-12-19)17(25)24-6-5-16-14(10-24)9-21-18(23-16)22-15-4-2-3-13(7-15)8-20/h2-4,7,9H,5-6,10-12H2,1H3,(H,21,22,23)
InChIKeyQVWULJSCOBRPLD-UHFFFAOYSA-N
XLogP2.01
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[6-(3-methyloxetane-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile with MolForge

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Related Compounds

3-[[6-(2,2-dimethylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile
CID 57389406
3-[[6-(3-methylpyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile
CID 57390057
3-[[6-(1-propan-2-ylimidazol-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile
CID 57388988
ethyl 2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 57389490
tert-butyl 2-anilino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 45106267
3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile
CID 169316254
methyl 2-[[2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-methylamino]acetate
CID 57388826
3-[[4-methyl-6-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]benzonitrile
CID 109324521
3-[2-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridine-5-carbonyl]benzonitrile
CID 155529301
2-(3-cyanoanilino)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
CID 68665340
3-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)benzonitrile
CID 72719384
tert-butyl 2-[3-(morpholin-4-ylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 170324699

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-methyloxetane-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[6-(3-methyloxetane-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile (CID 57388989) is 3-[[6-(3-methyloxetane-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[6-(3-methyloxetane-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[6-(3-methyloxetane-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile is CC1(C(=O)N2CCc3nc(Nc4cccc(C#N)c4)ncc3C2)COC1.
What is the InChIKey of 3-[[6-(3-methyloxetane-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is QVWULJSCOBRPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-19(11-26-12-19)17(25)24-6-5-16-14(10-24)9-21-18(23-16)22-15-4-2-3-13(7-15)8-20/h2-4,7,9H,5-6,10-12H2,1H3,(H,21,22,23).
What are the key properties of 3-[[6-(3-methyloxetane-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile?
3-[[6-(3-methyloxetane-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 349.39 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-methyloxetane-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 57388989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).