1-benzyl-4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazine-2-carbonitrile

C21H25N5 — CID 133460814

IUPAC1-benzyl-4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazine-2-carbonitrile
SMILESCc1nc2c(c(N3CCN(Cc4ccccc4)C(C#N)C3)n1)CCCC2
InChIInChI=1S/C21H25N5/c1-16-23-20-10-6-5-9-19(20)21(24-16)26-12-11-25(18(13-22)15-26)14-17-7-3-2-4-8-17/h2-4,7-8,18H,5-6,9-12,14-15H2,1H3
InChIKeyUYRGEIDUETWIOU-UHFFFAOYSA-N
MW347.47 g/mol
LogP2.88
Rot. Bonds3

About 1-benzyl-4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazine-2-carbonitrile

1-benzyl-4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazine-2-carbonitrile (PubChem CID 133460814) has the molecular formula C21H25N5 and a molecular weight of 347.47 g/mol. Its IUPAC name is 1-benzyl-4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazine-2-carbonitrile.

Molecular Properties

Compound Name1-benzyl-4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazine-2-carbonitrile
PubChem CID133460814
Molecular FormulaC21H25N5
Molecular Weight347.47 g/mol
Exact Mass347.21
IUPAC Name1-benzyl-4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazine-2-carbonitrile
SMILESCc1nc2c(c(N3CCN(Cc4ccccc4)C(C#N)C3)n1)CCCC2
InChIInChI=1S/C21H25N5/c1-16-23-20-10-6-5-9-19(20)21(24-16)26-12-11-25(18(13-22)15-26)14-17-7-3-2-4-8-17/h2-4,7-8,18H,5-6,9-12,14-15H2,1H3
InChIKeyUYRGEIDUETWIOU-UHFFFAOYSA-N
XLogP2.88
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-5,6,7,8-tetrahydroquinazoline
CID 71858582
2-methyl-4-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazoline
CID 133461258
(3R)-1-(6-benzyl-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol
CID 92565044
2-methyl-4-(3-pyridin-4-yloxypyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline
CID 133472466
4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline
CID 133460876
2-methyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazoline;propane
CID 143604667
2-[1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-2-yl]-2-phenylacetonitrile
CID 133461468
1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidine-3-carboxylic acid
CID 102549336
1-(6-benzyl-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 110219431
2-[4-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]pyrimidine-4-carbonitrile
CID 155798318
(4-fluorophenyl)-[1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-3-yl]methanone
CID 133461027
4-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline
CID 133460481

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazine-2-carbonitrile?
The IUPAC name of 1-benzyl-4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazine-2-carbonitrile (CID 133460814) is 1-benzyl-4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazine-2-carbonitrile.
What is the SMILES notation for 1-benzyl-4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazine-2-carbonitrile?
The canonical SMILES for 1-benzyl-4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazine-2-carbonitrile is Cc1nc2c(c(N3CCN(Cc4ccccc4)C(C#N)C3)n1)CCCC2.
What is the InChIKey of 1-benzyl-4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazine-2-carbonitrile?
The InChIKey is UYRGEIDUETWIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5/c1-16-23-20-10-6-5-9-19(20)21(24-16)26-12-11-25(18(13-22)15-26)14-17-7-3-2-4-8-17/h2-4,7-8,18H,5-6,9-12,14-15H2,1H3.
What are the key properties of 1-benzyl-4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazine-2-carbonitrile?
1-benzyl-4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazine-2-carbonitrile has a molecular weight of 347.47 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazine-2-carbonitrile is sourced from PubChem (CID 133460814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).