2-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-quinolin-5-ylpyrimidine-2,4-diamine

C22H18N8 — CID 117077311

IUPAC2-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-quinolin-5-ylpyrimidine-2,4-diamine
SMILESCc1ncn(-c2ccc(Nc3nccc(Nc4cccc5ncccc45)n3)cc2)n1
InChIInChI=1S/C22H18N8/c1-15-25-14-30(29-15)17-9-7-16(8-10-17)26-22-24-13-11-21(28-22)27-20-6-2-5-19-18(20)4-3-12-23-19/h2-14H,1H3,(H2,24,26,27,28)
InChIKeyAYMPWXCKNOJSTN-UHFFFAOYSA-N
MW394.44 g/mol
LogP4.40
Rot. Bonds5

About 2-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-quinolin-5-ylpyrimidine-2,4-diamine

2-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-quinolin-5-ylpyrimidine-2,4-diamine (PubChem CID 117077311) has the molecular formula C22H18N8 and a molecular weight of 394.44 g/mol. Its IUPAC name is 2-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-quinolin-5-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-quinolin-5-ylpyrimidine-2,4-diamine
PubChem CID117077311
Molecular FormulaC22H18N8
Molecular Weight394.44 g/mol
Exact Mass394.17
IUPAC Name2-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-quinolin-5-ylpyrimidine-2,4-diamine
SMILESCc1ncn(-c2ccc(Nc3nccc(Nc4cccc5ncccc45)n3)cc2)n1
InChIInChI=1S/C22H18N8/c1-15-25-14-30(29-15)17-9-7-16(8-10-17)26-22-24-13-11-21(28-22)27-20-6-2-5-19-18(20)4-3-12-23-19/h2-14H,1H3,(H2,24,26,27,28)
InChIKeyAYMPWXCKNOJSTN-UHFFFAOYSA-N
XLogP4.40
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-quinolin-5-ylpyrimidine-2,4-diamine with MolForge

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Related Compounds

2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-quinolin-5-ylpyrimidine-2,4-diamine
CID 143348114
4-N-(2,3-dimethylphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112902723
3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
CID 140616039
4-(4-methylsulfonylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine
CID 59588103
4-N-(8-methylcinnolin-4-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 163404155
2-N-[4-(diethylamino)phenyl]-4-N-quinolin-8-ylpyrimidine-2,4-diamine
CID 112906119
N-pyridin-2-ylquinolin-5-amine
CID 163837098
5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]pyridine-2-carbonitrile
CID 25221257
7-(3-methyl-1,2,4-triazol-1-yl)quinoline
CID 166607595
4-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 171436833
N-isoquinolin-6-ylquinolin-5-amine
CID 164533991
N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(1H-pyrazol-4-yl)quinazolin-2-amine
CID 117078370

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-quinolin-5-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-quinolin-5-ylpyrimidine-2,4-diamine (CID 117077311) is 2-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-quinolin-5-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-quinolin-5-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-quinolin-5-ylpyrimidine-2,4-diamine is Cc1ncn(-c2ccc(Nc3nccc(Nc4cccc5ncccc45)n3)cc2)n1.
What is the InChIKey of 2-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-quinolin-5-ylpyrimidine-2,4-diamine?
The InChIKey is AYMPWXCKNOJSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N8/c1-15-25-14-30(29-15)17-9-7-16(8-10-17)26-22-24-13-11-21(28-22)27-20-6-2-5-19-18(20)4-3-12-23-19/h2-14H,1H3,(H2,24,26,27,28).
What are the key properties of 2-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-quinolin-5-ylpyrimidine-2,4-diamine?
2-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-quinolin-5-ylpyrimidine-2,4-diamine has a molecular weight of 394.44 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-quinolin-5-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 117077311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).