4-[(4-methylquinazolin-2-yl)methyl]-1,4-diazepane-1-carboxamide

C16H21N5O — CID 75386144

IUPAC4-[(4-methylquinazolin-2-yl)methyl]-1,4-diazepane-1-carboxamide
SMILESCc1nc(CN2CCCN(C(N)=O)CC2)nc2ccccc12
InChIInChI=1S/C16H21N5O/c1-12-13-5-2-3-6-14(13)19-15(18-12)11-20-7-4-8-21(10-9-20)16(17)22/h2-3,5-6H,4,7-11H2,1H3,(H2,17,22)
InChIKeyJHXWDMLTZAGXKP-UHFFFAOYSA-N
MW299.38 g/mol
LogP1.52
Rot. Bonds2

About 4-[(4-methylquinazolin-2-yl)methyl]-1,4-diazepane-1-carboxamide

4-[(4-methylquinazolin-2-yl)methyl]-1,4-diazepane-1-carboxamide (PubChem CID 75386144) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 4-[(4-methylquinazolin-2-yl)methyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[(4-methylquinazolin-2-yl)methyl]-1,4-diazepane-1-carboxamide
PubChem CID75386144
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name4-[(4-methylquinazolin-2-yl)methyl]-1,4-diazepane-1-carboxamide
SMILESCc1nc(CN2CCCN(C(N)=O)CC2)nc2ccccc12
InChIInChI=1S/C16H21N5O/c1-12-13-5-2-3-6-14(13)19-15(18-12)11-20-7-4-8-21(10-9-20)16(17)22/h2-3,5-6H,4,7-11H2,1H3,(H2,17,22)
InChIKeyJHXWDMLTZAGXKP-UHFFFAOYSA-N
XLogP1.52
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-hydroxy-2-[1-[(4-methylquinazolin-2-yl)methyl]piperidin-4-yl]acetamide
CID 129490272
2-(4-chlorophenyl)-1-[4-[(4-methylquinazolin-2-yl)methyl]piperazin-1-yl]ethanone
CID 87017628
2-[(4-cyclopentylpiperazin-1-yl)methyl]-4-methylquinazoline
CID 86928124
1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 37129641
4-methyl-2-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]quinazoline
CID 75434455
cis-(1R,3S)-3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065822
1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]cyclopent-3-ene-1-carboxylic acid
CID 167806447
1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 37132776
1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-naphthalen-1-ylethanone
CID 37132816
[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 37131062
tert-butyl N-[1-[(4-methylquinazolin-2-yl)methyl]piperidin-4-yl]carbamate
CID 60512788
(2S)-2-[[2-[(4-acetylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808976

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylquinazolin-2-yl)methyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[(4-methylquinazolin-2-yl)methyl]-1,4-diazepane-1-carboxamide (CID 75386144) is 4-[(4-methylquinazolin-2-yl)methyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[(4-methylquinazolin-2-yl)methyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[(4-methylquinazolin-2-yl)methyl]-1,4-diazepane-1-carboxamide is Cc1nc(CN2CCCN(C(N)=O)CC2)nc2ccccc12.
What is the InChIKey of 4-[(4-methylquinazolin-2-yl)methyl]-1,4-diazepane-1-carboxamide?
The InChIKey is JHXWDMLTZAGXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-12-13-5-2-3-6-14(13)19-15(18-12)11-20-7-4-8-21(10-9-20)16(17)22/h2-3,5-6H,4,7-11H2,1H3,(H2,17,22).
What are the key properties of 4-[(4-methylquinazolin-2-yl)methyl]-1,4-diazepane-1-carboxamide?
4-[(4-methylquinazolin-2-yl)methyl]-1,4-diazepane-1-carboxamide has a molecular weight of 299.38 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylquinazolin-2-yl)methyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 75386144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).