2-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one

C16H21ClN4O — CID 137092622

IUPAC2-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one
SMILESCC1CCN(Cc2nc3ccc(Cl)cc3c(=O)[nH]2)CC1CN
InChIInChI=1S/C16H21ClN4O/c1-10-4-5-21(8-11(10)7-18)9-15-19-14-3-2-12(17)6-13(14)16(22)20-15/h2-3,6,10-11H,4-5,7-9,18H2,1H3,(H,19,20,22)
InChIKeyPZRWYOYVJGKCPD-UHFFFAOYSA-N
MW320.82 g/mol
LogP1.99
Rot. Bonds3

About 2-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one

2-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one (PubChem CID 137092622) has the molecular formula C16H21ClN4O and a molecular weight of 320.82 g/mol. Its IUPAC name is 2-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one
PubChem CID137092622
Molecular FormulaC16H21ClN4O
Molecular Weight320.82 g/mol
Exact Mass320.14
IUPAC Name2-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one
SMILESCC1CCN(Cc2nc3ccc(Cl)cc3c(=O)[nH]2)CC1CN
InChIInChI=1S/C16H21ClN4O/c1-10-4-5-21(8-11(10)7-18)9-15-19-14-3-2-12(17)6-13(14)16(22)20-15/h2-3,6,10-11H,4-5,7-9,18H2,1H3,(H,19,20,22)
InChIKeyPZRWYOYVJGKCPD-UHFFFAOYSA-N
XLogP1.99
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-2-[(4-methylpiperidin-1-yl)methyl]-3H-quinazolin-4-one
CID 135799571
2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one;hydrochloride
CID 137156467
2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-ylmethyl)-6-chloro-3H-quinazolin-4-one;hydrochloride
CID 137091731
2-[[4-(aminomethyl)-2-methylpyrrolidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one;hydrochloride
CID 137036786
N-(2-aminoethyl)-1-[(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperidine-3-carboxamide;hydrochloride
CID 137136914
6-chloro-2-[[(3S)-3-(2-hydroxyethoxy)piperidin-1-yl]methyl]-3H-quinazolin-4-one
CID 136817537
6-chloro-2-[[4-(1,3-oxazol-2-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one
CID 136563185
6-chloro-2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135875431
6-chloro-2-[[(2R)-2-(1,3-thiazol-2-yl)morpholin-4-yl]methyl]-3H-quinazolin-4-one
CID 136801819
ethyl 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxylate
CID 135543495
N-[(2S)-butan-2-yl]-2-[4-[(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperazin-1-yl]acetamide
CID 135882940
[1-[(2-chloroquinolin-3-yl)methyl]-4-methylpiperidin-3-yl]methanamine
CID 114961489

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one?
The IUPAC name of 2-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one (CID 137092622) is 2-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one?
The canonical SMILES for 2-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one is CC1CCN(Cc2nc3ccc(Cl)cc3c(=O)[nH]2)CC1CN.
What is the InChIKey of 2-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one?
The InChIKey is PZRWYOYVJGKCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O/c1-10-4-5-21(8-11(10)7-18)9-15-19-14-3-2-12(17)6-13(14)16(22)20-15/h2-3,6,10-11H,4-5,7-9,18H2,1H3,(H,19,20,22).
What are the key properties of 2-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one?
2-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one has a molecular weight of 320.82 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one is sourced from PubChem (CID 137092622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).