3-methyl-7-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile

C22H21N5 — CID 47000558

IUPAC3-methyl-7-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
SMILESCc1cccc(-c2ncc(CN3CCc4c(cnc(C)c4C#N)C3)cn2)c1
InChIInChI=1S/C22H21N5/c1-15-4-3-5-18(8-15)22-25-10-17(11-26-22)13-27-7-6-20-19(14-27)12-24-16(2)21(20)9-23/h3-5,8,10-12H,6-7,13-14H2,1-2H3
InChIKeyLZZRQASHVGKSQH-UHFFFAOYSA-N
MW355.45 g/mol
LogP3.59
Rot. Bonds3

About 3-methyl-7-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile

3-methyl-7-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile (PubChem CID 47000558) has the molecular formula C22H21N5 and a molecular weight of 355.45 g/mol. Its IUPAC name is 3-methyl-7-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-7-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
PubChem CID47000558
Molecular FormulaC22H21N5
Molecular Weight355.45 g/mol
Exact Mass355.18
IUPAC Name3-methyl-7-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
SMILESCc1cccc(-c2ncc(CN3CCc4c(cnc(C)c4C#N)C3)cn2)c1
InChIInChI=1S/C22H21N5/c1-15-4-3-5-18(8-15)22-25-10-17(11-26-22)13-27-7-6-20-19(14-27)12-24-16(2)21(20)9-23/h3-5,8,10-12H,6-7,13-14H2,1-2H3
InChIKeyLZZRQASHVGKSQH-UHFFFAOYSA-N
XLogP3.59
TPSA65.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-2-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 96572853
1-[1-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]pyrrolidin-2-one
CID 74239581
5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(3-methylphenyl)pyrimidine
CID 77090077
5-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(3-methylphenyl)pyrimidine
CID 99939084
2-phenyl-6-[(2-phenylpyrimidin-5-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24912922
7-[[(1R,9aR)-1-hydroxy-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-yl]methyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
CID 46982960
2-[(2-methylpyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 140988917
2-(5-cyano-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl)-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide
CID 50984027
3-methyl-7-(3-morpholin-4-yl-1,2-oxazole-5-carbonyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
CID 138383070
6-benzyl-2-[(2-hydroxy-5-methylphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 3394637
[4-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]-pyrrolidin-1-ylmethanone
CID 56915918
(3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]pyrrolidin-3-ol
CID 134712466

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile?
The IUPAC name of 3-methyl-7-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile (CID 47000558) is 3-methyl-7-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile.
What is the SMILES notation for 3-methyl-7-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile?
The canonical SMILES for 3-methyl-7-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile is Cc1cccc(-c2ncc(CN3CCc4c(cnc(C)c4C#N)C3)cn2)c1.
What is the InChIKey of 3-methyl-7-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile?
The InChIKey is LZZRQASHVGKSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5/c1-15-4-3-5-18(8-15)22-25-10-17(11-26-22)13-27-7-6-20-19(14-27)12-24-16(2)21(20)9-23/h3-5,8,10-12H,6-7,13-14H2,1-2H3.
What are the key properties of 3-methyl-7-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile?
3-methyl-7-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile has a molecular weight of 355.45 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile is sourced from PubChem (CID 47000558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).