2-[(1S)-1-aminoethyl]-5-chloro-3-(1H-pyrrol-2-yl)quinazolin-4-one

C14H13ClN4O — CID 118575357

IUPAC2-[(1S)-1-aminoethyl]-5-chloro-3-(1H-pyrrol-2-yl)quinazolin-4-one
SMILESC[C@H](N)c1nc2cccc(Cl)c2c(=O)n1-c1ccc[nH]1
InChIInChI=1S/C14H13ClN4O/c1-8(16)13-18-10-5-2-4-9(15)12(10)14(20)19(13)11-6-3-7-17-11/h2-8,17H,16H2,1H3/t8-/m0/s1
InChIKeyTUCGSQMWQDMYJW-QMMMGPOBSA-N
MW288.74 g/mol
LogP2.39
Rot. Bonds2

About 2-[(1S)-1-aminoethyl]-5-chloro-3-(1H-pyrrol-2-yl)quinazolin-4-one

2-[(1S)-1-aminoethyl]-5-chloro-3-(1H-pyrrol-2-yl)quinazolin-4-one (PubChem CID 118575357) has the molecular formula C14H13ClN4O and a molecular weight of 288.74 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-5-chloro-3-(1H-pyrrol-2-yl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-5-chloro-3-(1H-pyrrol-2-yl)quinazolin-4-one
PubChem CID118575357
Molecular FormulaC14H13ClN4O
Molecular Weight288.74 g/mol
Exact Mass288.08
IUPAC Name2-[(1S)-1-aminoethyl]-5-chloro-3-(1H-pyrrol-2-yl)quinazolin-4-one
SMILESC[C@H](N)c1nc2cccc(Cl)c2c(=O)n1-c1ccc[nH]1
InChIInChI=1S/C14H13ClN4O/c1-8(16)13-18-10-5-2-4-9(15)12(10)14(20)19(13)11-6-3-7-17-11/h2-8,17H,16H2,1H3/t8-/m0/s1
InChIKeyTUCGSQMWQDMYJW-QMMMGPOBSA-N
XLogP2.39
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-2-(1-aminoethyl)-5-chloroquinazolin-4-one
CID 123454317
2,4-diamino-6-[1-[5-chloro-4-oxo-3-(1H-pyrrol-2-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118576116
2-[(1S)-1-aminoethyl]-5-chloro-3-[3-(difluoromethyl)phenyl]quinazolin-4-one
CID 90234520
5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-3-(1H-pyrrol-2-yl)quinazolin-4-one
CID 118576255
2-[(1S)-1-aminopropyl]-5-chloro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118575431
2-(1-aminoethyl)-5-chloro-3-[(2-chlorophenyl)methyl]quinazolin-4-one
CID 155000155
2-[(1S)-1-aminoethyl]-3-(3,5-dichlorophenyl)-5-fluoroquinazolin-4-one
CID 90235762
N-[[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]methyl]-N-methylmethanesulfonamide
CID 90232633
2-[(1S)-1-amino-3-methylbutyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
CID 90235635
2-(1-aminoethyl)-5-chloro-3-(1H-1,2,4-triazol-5-ylmethyl)quinazolin-4-one
CID 118573848
2-(1-aminoethyl)-5-chloro-3-(2-ethoxyethyl)quinazolin-4-one
CID 118573947
1-[2-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]-4-methylphenyl]-3-ethylurea
CID 118571521

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-5-chloro-3-(1H-pyrrol-2-yl)quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-aminoethyl]-5-chloro-3-(1H-pyrrol-2-yl)quinazolin-4-one (CID 118575357) is 2-[(1S)-1-aminoethyl]-5-chloro-3-(1H-pyrrol-2-yl)quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-5-chloro-3-(1H-pyrrol-2-yl)quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-5-chloro-3-(1H-pyrrol-2-yl)quinazolin-4-one is C[C@H](N)c1nc2cccc(Cl)c2c(=O)n1-c1ccc[nH]1.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-5-chloro-3-(1H-pyrrol-2-yl)quinazolin-4-one?
The InChIKey is TUCGSQMWQDMYJW-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H13ClN4O/c1-8(16)13-18-10-5-2-4-9(15)12(10)14(20)19(13)11-6-3-7-17-11/h2-8,17H,16H2,1H3/t8-/m0/s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-5-chloro-3-(1H-pyrrol-2-yl)quinazolin-4-one?
2-[(1S)-1-aminoethyl]-5-chloro-3-(1H-pyrrol-2-yl)quinazolin-4-one has a molecular weight of 288.74 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-5-chloro-3-(1H-pyrrol-2-yl)quinazolin-4-one is sourced from PubChem (CID 118575357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).