2-[(1S)-1-aminoethyl]-3-(4-bromo-1H-pyrazol-5-yl)-5,8-dichloroquinazolin-4-one

C13H10BrCl2N5O — CID 118576180

IUPAC2-[(1S)-1-aminoethyl]-3-(4-bromo-1H-pyrazol-5-yl)-5,8-dichloroquinazolin-4-one
SMILESC[C@H](N)c1nc2c(Cl)ccc(Cl)c2c(=O)n1-c1[nH]ncc1Br
InChIInChI=1S/C13H10BrCl2N5O/c1-5(17)11-19-10-8(16)3-2-7(15)9(10)13(22)21(11)12-6(14)4-18-20-12/h2-5H,17H2,1H3,(H,18,20)/t5-/m0/s1
InChIKeyAHIDLASVNZNMDL-YFKPBYRVSA-N
MW403.07 g/mol
LogP3.20
Rot. Bonds2

About 2-[(1S)-1-aminoethyl]-3-(4-bromo-1H-pyrazol-5-yl)-5,8-dichloroquinazolin-4-one

2-[(1S)-1-aminoethyl]-3-(4-bromo-1H-pyrazol-5-yl)-5,8-dichloroquinazolin-4-one (PubChem CID 118576180) has the molecular formula C13H10BrCl2N5O and a molecular weight of 403.07 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-3-(4-bromo-1H-pyrazol-5-yl)-5,8-dichloroquinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-3-(4-bromo-1H-pyrazol-5-yl)-5,8-dichloroquinazolin-4-one
PubChem CID118576180
Molecular FormulaC13H10BrCl2N5O
Molecular Weight403.07 g/mol
Exact Mass400.94
IUPAC Name2-[(1S)-1-aminoethyl]-3-(4-bromo-1H-pyrazol-5-yl)-5,8-dichloroquinazolin-4-one
SMILESC[C@H](N)c1nc2c(Cl)ccc(Cl)c2c(=O)n1-c1[nH]ncc1Br
InChIInChI=1S/C13H10BrCl2N5O/c1-5(17)11-19-10-8(16)3-2-7(15)9(10)13(22)21(11)12-6(14)4-18-20-12/h2-5H,17H2,1H3,(H,18,20)/t5-/m0/s1
InChIKeyAHIDLASVNZNMDL-YFKPBYRVSA-N
XLogP3.20
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.07
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-aminoethyl)-8-chloro-5-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118575608
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-(1H-pyrrol-2-yl)quinazolin-4-one
CID 118575357
2-(1-aminoethyl)-5-chloro-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 121309265
2-(1-aminoethyl)-8-chloro-6-fluoro-3-(1H-pyrazol-4-yl)quinazolin-4-one
CID 118575795
2-[(1S)-1-aminoethyl]-5-chloro-3-[3-(difluoromethyl)phenyl]quinazolin-4-one
CID 90234520
1-[8-chloro-5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid
CID 118576122
2-[(1S)-1-aminoethyl]-8-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
CID 90235637
3,5-diamino-6-chloro-N-[(1S)-1-[5-chloro-8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]pyrazine-2-carboxamide
CID 118576281
3-[2-(1-aminobutyl)-5,8-dichloro-4-oxoquinazolin-3-yl]benzamide
CID 118571504
2-[(1S)-1-aminoethyl]-7-chloro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118575859
2-(1-aminoethyl)-5,7-difluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118575704

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-3-(4-bromo-1H-pyrazol-5-yl)-5,8-dichloroquinazolin-4-one?
The IUPAC name of 2-[(1S)-1-aminoethyl]-3-(4-bromo-1H-pyrazol-5-yl)-5,8-dichloroquinazolin-4-one (CID 118576180) is 2-[(1S)-1-aminoethyl]-3-(4-bromo-1H-pyrazol-5-yl)-5,8-dichloroquinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-3-(4-bromo-1H-pyrazol-5-yl)-5,8-dichloroquinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-3-(4-bromo-1H-pyrazol-5-yl)-5,8-dichloroquinazolin-4-one is C[C@H](N)c1nc2c(Cl)ccc(Cl)c2c(=O)n1-c1[nH]ncc1Br.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-3-(4-bromo-1H-pyrazol-5-yl)-5,8-dichloroquinazolin-4-one?
The InChIKey is AHIDLASVNZNMDL-YFKPBYRVSA-N. The full InChI is InChI=1S/C13H10BrCl2N5O/c1-5(17)11-19-10-8(16)3-2-7(15)9(10)13(22)21(11)12-6(14)4-18-20-12/h2-5H,17H2,1H3,(H,18,20)/t5-/m0/s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-3-(4-bromo-1H-pyrazol-5-yl)-5,8-dichloroquinazolin-4-one?
2-[(1S)-1-aminoethyl]-3-(4-bromo-1H-pyrazol-5-yl)-5,8-dichloroquinazolin-4-one has a molecular weight of 403.07 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-3-(4-bromo-1H-pyrazol-5-yl)-5,8-dichloroquinazolin-4-one is sourced from PubChem (CID 118576180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).