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

C15H20Cl2N4O — CID 137036786

IUPAC2-[[4-(aminomethyl)-2-methylpyrrolidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one;hydrochloride
SMILESCC1CC(CN)CN1Cc1nc2ccc(Cl)cc2c(=O)[nH]1.Cl
InChIInChI=1S/C15H19ClN4O.ClH/c1-9-4-10(6-17)7-20(9)8-14-18-13-3-2-11(16)5-12(13)15(21)19-14;/h2-3,5,9-10H,4,6-8,17H2,1H3,(H,18,19,21);1H
InChIKeyYZTOPKQPFXZUQW-UHFFFAOYSA-N
MW343.26 g/mol
LogP2.17
Rot. Bonds3

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

2-[[4-(aminomethyl)-2-methylpyrrolidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one;hydrochloride (PubChem CID 137036786) has the molecular formula C15H20Cl2N4O and a molecular weight of 343.26 g/mol. Its IUPAC name is 2-[[4-(aminomethyl)-2-methylpyrrolidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one;hydrochloride.

Molecular Properties

Compound Name2-[[4-(aminomethyl)-2-methylpyrrolidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one;hydrochloride
PubChem CID137036786
Molecular FormulaC15H20Cl2N4O
Molecular Weight343.26 g/mol
Exact Mass342.10
IUPAC Name2-[[4-(aminomethyl)-2-methylpyrrolidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one;hydrochloride
SMILESCC1CC(CN)CN1Cc1nc2ccc(Cl)cc2c(=O)[nH]1.Cl
InChIInChI=1S/C15H19ClN4O.ClH/c1-9-4-10(6-17)7-20(9)8-14-18-13-3-2-11(16)5-12(13)15(21)19-14;/h2-3,5,9-10H,4,6-8,17H2,1H3,(H,18,19,21);1H
InChIKeyYZTOPKQPFXZUQW-UHFFFAOYSA-N
XLogP2.17
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(aminomethyl)-2-methylpyrrolidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one;hydrochloride?
The IUPAC name of 2-[[4-(aminomethyl)-2-methylpyrrolidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one;hydrochloride (CID 137036786) is 2-[[4-(aminomethyl)-2-methylpyrrolidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one;hydrochloride.
What is the SMILES notation for 2-[[4-(aminomethyl)-2-methylpyrrolidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one;hydrochloride?
The canonical SMILES for 2-[[4-(aminomethyl)-2-methylpyrrolidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one;hydrochloride is CC1CC(CN)CN1Cc1nc2ccc(Cl)cc2c(=O)[nH]1.Cl.
What is the InChIKey of 2-[[4-(aminomethyl)-2-methylpyrrolidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one;hydrochloride?
The InChIKey is YZTOPKQPFXZUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O.ClH/c1-9-4-10(6-17)7-20(9)8-14-18-13-3-2-11(16)5-12(13)15(21)19-14;/h2-3,5,9-10H,4,6-8,17H2,1H3,(H,18,19,21);1H.
What are the key properties of 2-[[4-(aminomethyl)-2-methylpyrrolidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one;hydrochloride?
2-[[4-(aminomethyl)-2-methylpyrrolidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one;hydrochloride has a molecular weight of 343.26 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aminomethyl)-2-methylpyrrolidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one;hydrochloride is sourced from PubChem (CID 137036786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).