2-[amino(cyclopropyl)methyl]-5-chloro-3-(4-methylpiperazin-1-yl)quinazolin-4-one

C17H22ClN5O — CID 118572384

IUPAC2-[amino(cyclopropyl)methyl]-5-chloro-3-(4-methylpiperazin-1-yl)quinazolin-4-one
SMILESCN1CCN(n2c(C(N)C3CC3)nc3cccc(Cl)c3c2=O)CC1
InChIInChI=1S/C17H22ClN5O/c1-21-7-9-22(10-8-21)23-16(15(19)11-5-6-11)20-13-4-2-3-12(18)14(13)17(23)24/h2-4,11,15H,5-10,19H2,1H3
InChIKeyGPIISIAJCNGIGN-UHFFFAOYSA-N
MW347.85 g/mol
LogP1.34
Rot. Bonds3

About 2-[amino(cyclopropyl)methyl]-5-chloro-3-(4-methylpiperazin-1-yl)quinazolin-4-one

2-[amino(cyclopropyl)methyl]-5-chloro-3-(4-methylpiperazin-1-yl)quinazolin-4-one (PubChem CID 118572384) has the molecular formula C17H22ClN5O and a molecular weight of 347.85 g/mol. Its IUPAC name is 2-[amino(cyclopropyl)methyl]-5-chloro-3-(4-methylpiperazin-1-yl)quinazolin-4-one.

Molecular Properties

Compound Name2-[amino(cyclopropyl)methyl]-5-chloro-3-(4-methylpiperazin-1-yl)quinazolin-4-one
PubChem CID118572384
Molecular FormulaC17H22ClN5O
Molecular Weight347.85 g/mol
Exact Mass347.15
IUPAC Name2-[amino(cyclopropyl)methyl]-5-chloro-3-(4-methylpiperazin-1-yl)quinazolin-4-one
SMILESCN1CCN(n2c(C(N)C3CC3)nc3cccc(Cl)c3c2=O)CC1
InChIInChI=1S/C17H22ClN5O/c1-21-7-9-22(10-8-21)23-16(15(19)11-5-6-11)20-13-4-2-3-12(18)14(13)17(23)24/h2-4,11,15H,5-10,19H2,1H3
InChIKeyGPIISIAJCNGIGN-UHFFFAOYSA-N
XLogP1.34
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[amino(cyclopropyl)methyl]-5-chloro-3-(4-methyl-1H-pyrazol-5-yl)quinazolin-4-one
CID 118576091
2-[(1S)-1-aminoethyl]-5-chloro-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]quinazolin-4-one
CID 118572548
3-[2-[(S)-amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]benzamide
CID 118571580
4-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]butanenitrile;3-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propanenitrile
CID 118576464
5-chloro-2-[(1S)-1-(methylamino)ethyl]-3-piperazin-1-ylquinazolin-4-one
CID 155183311
tert-butyl 4-[2-(1-aminopropyl)-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572146
2-(1-aminoethyl)-5-chloro-3-[3-(trifluoromethyl)piperazin-1-yl]quinazolin-4-one
CID 174822041
tert-butyl N-[3-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propyl]carbamate
CID 118573714
3-amino-2-(1-aminoethyl)-5-chloroquinazolin-4-one
CID 123454317
(7-chloro-1-propan-2-ylbenzimidazol-2-yl)-cyclopropylmethanamine
CID 55108333
9H-fluoren-9-ylmethyl N-[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)ethyl]carbamate
CID 154441168
4-amino-6-[1-[5-chloro-3-(1-methylpiperidin-4-yl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118572588

Frequently Asked Questions

What is the IUPAC name of 2-[amino(cyclopropyl)methyl]-5-chloro-3-(4-methylpiperazin-1-yl)quinazolin-4-one?
The IUPAC name of 2-[amino(cyclopropyl)methyl]-5-chloro-3-(4-methylpiperazin-1-yl)quinazolin-4-one (CID 118572384) is 2-[amino(cyclopropyl)methyl]-5-chloro-3-(4-methylpiperazin-1-yl)quinazolin-4-one.
What is the SMILES notation for 2-[amino(cyclopropyl)methyl]-5-chloro-3-(4-methylpiperazin-1-yl)quinazolin-4-one?
The canonical SMILES for 2-[amino(cyclopropyl)methyl]-5-chloro-3-(4-methylpiperazin-1-yl)quinazolin-4-one is CN1CCN(n2c(C(N)C3CC3)nc3cccc(Cl)c3c2=O)CC1.
What is the InChIKey of 2-[amino(cyclopropyl)methyl]-5-chloro-3-(4-methylpiperazin-1-yl)quinazolin-4-one?
The InChIKey is GPIISIAJCNGIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O/c1-21-7-9-22(10-8-21)23-16(15(19)11-5-6-11)20-13-4-2-3-12(18)14(13)17(23)24/h2-4,11,15H,5-10,19H2,1H3.
What are the key properties of 2-[amino(cyclopropyl)methyl]-5-chloro-3-(4-methylpiperazin-1-yl)quinazolin-4-one?
2-[amino(cyclopropyl)methyl]-5-chloro-3-(4-methylpiperazin-1-yl)quinazolin-4-one has a molecular weight of 347.85 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(cyclopropyl)methyl]-5-chloro-3-(4-methylpiperazin-1-yl)quinazolin-4-one is sourced from PubChem (CID 118572384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).