4-[6-[(1-benzylpyrazol-4-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline

C24H24N6 — CID 24912219

IUPAC4-[6-[(1-benzylpyrazol-4-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
SMILESNc1ccc(-c2ncc3c(n2)CCN(Cc2cnn(Cc4ccccc4)c2)C3)cc1
InChIInChI=1S/C24H24N6/c25-22-8-6-20(7-9-22)24-26-13-21-17-29(11-10-23(21)28-24)14-19-12-27-30(16-19)15-18-4-2-1-3-5-18/h1-9,12-13,16H,10-11,14-15,17,25H2
InChIKeyLNKIUQPMQXFCJY-UHFFFAOYSA-N
MW396.50 g/mol
LogP3.53
Rot. Bonds5

About 4-[6-[(1-benzylpyrazol-4-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline

4-[6-[(1-benzylpyrazol-4-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline (PubChem CID 24912219) has the molecular formula C24H24N6 and a molecular weight of 396.50 g/mol. Its IUPAC name is 4-[6-[(1-benzylpyrazol-4-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline.

Molecular Properties

Compound Name4-[6-[(1-benzylpyrazol-4-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
PubChem CID24912219
Molecular FormulaC24H24N6
Molecular Weight396.50 g/mol
Exact Mass396.21
IUPAC Name4-[6-[(1-benzylpyrazol-4-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
SMILESNc1ccc(-c2ncc3c(n2)CCN(Cc2cnn(Cc4ccccc4)c2)C3)cc1
InChIInChI=1S/C24H24N6/c25-22-8-6-20(7-9-22)24-26-13-21-17-29(11-10-23(21)28-24)14-19-12-27-30(16-19)15-18-4-2-1-3-5-18/h1-9,12-13,16H,10-11,14-15,17,25H2
InChIKeyLNKIUQPMQXFCJY-UHFFFAOYSA-N
XLogP3.53
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[(1-benzylpyrazol-4-yl)methyl]-2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24912222
6-[(1-benzylpyrazol-4-yl)methyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24912212
6-[(1-benzylpyrazol-4-yl)methyl]-2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24912223
2-phenyl-6-[(1-phenylpyrazol-4-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24912229
2-phenyl-6-[(2-phenylpyrimidin-5-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24912922
4-[6-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24914865
4-[6-[(1-phenyltriazol-4-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24909720
5-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-4,6-dichloropyrimidin-2-amine
CID 24912891
4-[6-[(5-methyl-3-pyridinyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24917699
4-[6-[(5-fluoro-3-pyridinyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24917174
4-[6-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24915978
4-[6-[[6-(3,5-dichlorophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24914424

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(1-benzylpyrazol-4-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?
The IUPAC name of 4-[6-[(1-benzylpyrazol-4-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline (CID 24912219) is 4-[6-[(1-benzylpyrazol-4-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline.
What is the SMILES notation for 4-[6-[(1-benzylpyrazol-4-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?
The canonical SMILES for 4-[6-[(1-benzylpyrazol-4-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline is Nc1ccc(-c2ncc3c(n2)CCN(Cc2cnn(Cc4ccccc4)c2)C3)cc1.
What is the InChIKey of 4-[6-[(1-benzylpyrazol-4-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?
The InChIKey is LNKIUQPMQXFCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6/c25-22-8-6-20(7-9-22)24-26-13-21-17-29(11-10-23(21)28-24)14-19-12-27-30(16-19)15-18-4-2-1-3-5-18/h1-9,12-13,16H,10-11,14-15,17,25H2.
What are the key properties of 4-[6-[(1-benzylpyrazol-4-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?
4-[6-[(1-benzylpyrazol-4-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline has a molecular weight of 396.50 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(1-benzylpyrazol-4-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline is sourced from PubChem (CID 24912219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).