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

C13H16Cl2N4O — CID 137156467

IUPAC2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one;hydrochloride
SMILESCl.N[C@H]1CCN(Cc2nc3ccc(Cl)cc3c(=O)[nH]2)C1
InChIInChI=1S/C13H15ClN4O.ClH/c14-8-1-2-11-10(5-8)13(19)17-12(16-11)7-18-4-3-9(15)6-18;/h1-2,5,9H,3-4,6-7,15H2,(H,16,17,19);1H/t9-;/m0./s1
InChIKeyCNNHRMHDTUFICZ-FVGYRXGTSA-N
MW315.20 g/mol
LogP1.53
Rot. Bonds2

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

2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one;hydrochloride (PubChem CID 137156467) has the molecular formula C13H16Cl2N4O and a molecular weight of 315.20 g/mol. Its IUPAC name is 2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one;hydrochloride.

Molecular Properties

Compound Name2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one;hydrochloride
PubChem CID137156467
Molecular FormulaC13H16Cl2N4O
Molecular Weight315.20 g/mol
Exact Mass314.07
IUPAC Name2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one;hydrochloride
SMILESCl.N[C@H]1CCN(Cc2nc3ccc(Cl)cc3c(=O)[nH]2)C1
InChIInChI=1S/C13H15ClN4O.ClH/c14-8-1-2-11-10(5-8)13(19)17-12(16-11)7-18-4-3-9(15)6-18;/h1-2,5,9H,3-4,6-7,15H2,(H,16,17,19);1H/t9-;/m0./s1
InChIKeyCNNHRMHDTUFICZ-FVGYRXGTSA-N
XLogP1.53
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one;hydrochloride?
The IUPAC name of 2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one;hydrochloride (CID 137156467) is 2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one;hydrochloride.
What is the SMILES notation for 2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one;hydrochloride?
The canonical SMILES for 2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one;hydrochloride is Cl.N[C@H]1CCN(Cc2nc3ccc(Cl)cc3c(=O)[nH]2)C1.
What is the InChIKey of 2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one;hydrochloride?
The InChIKey is CNNHRMHDTUFICZ-FVGYRXGTSA-N. The full InChI is InChI=1S/C13H15ClN4O.ClH/c14-8-1-2-11-10(5-8)13(19)17-12(16-11)7-18-4-3-9(15)6-18;/h1-2,5,9H,3-4,6-7,15H2,(H,16,17,19);1H/t9-;/m0./s1.
What are the key properties of 2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one;hydrochloride?
2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one;hydrochloride has a molecular weight of 315.20 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one;hydrochloride is sourced from PubChem (CID 137156467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).