[(1S)-1-[3-(5-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid

C16H14ClN5O3 — CID 141422293

IUPAC[(1S)-1-[3-(5-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid
SMILESC[C@H](NC(=O)O)c1nc2cccc(Cl)c2c(=O)n1-c1cncc(N)c1
InChIInChI=1S/C16H14ClN5O3/c1-8(20-16(24)25)14-21-12-4-2-3-11(17)13(12)15(23)22(14)10-5-9(18)6-19-7-10/h2-8,20H,18H2,1H3,(H,24,25)/t8-/m0/s1
InChIKeyHJOTUTWAVXAWJA-QMMMGPOBSA-N
MW359.77 g/mol
LogP2.34
Rot. Bonds3

About [(1S)-1-[3-(5-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid

[(1S)-1-[3-(5-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid (PubChem CID 141422293) has the molecular formula C16H14ClN5O3 and a molecular weight of 359.77 g/mol. Its IUPAC name is [(1S)-1-[3-(5-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-[3-(5-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid
PubChem CID141422293
Molecular FormulaC16H14ClN5O3
Molecular Weight359.77 g/mol
Exact Mass359.08
IUPAC Name[(1S)-1-[3-(5-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid
SMILESC[C@H](NC(=O)O)c1nc2cccc(Cl)c2c(=O)n1-c1cncc(N)c1
InChIInChI=1S/C16H14ClN5O3/c1-8(20-16(24)25)14-21-12-4-2-3-11(17)13(12)15(23)22(14)10-5-9(18)6-19-7-10/h2-8,20H,18H2,1H3,(H,24,25)/t8-/m0/s1
InChIKeyHJOTUTWAVXAWJA-QMMMGPOBSA-N
XLogP2.34
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-chloro-3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 90234958
1-[5-chloro-3-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 90235723
1-[5-chloro-3-(3-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 90233105
1-[5-chloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 139556655
1-(5-carbamoyl-4-oxo-3-phenylquinazolin-2-yl)ethylcarbamic acid
CID 90235066
1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 139556615
(2S)-N-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-2-methoxy-2-phenylacetamide
CID 142740117
5-chloro-2-(1-hydroxyethyl)-3-pyridin-3-ylquinazolin-4-one
CID 155453997
5-chloro-2-[(1R)-1-hydroxyethyl]-3-pyridin-3-ylquinazolin-4-one
CID 155453969
[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]-3-methylbutyl]carbamic acid
CID 90235469
1-(5-methoxy-4-oxo-3-phenylquinazolin-2-yl)ethylcarbamic acid
CID 90232864
[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-2-cyclopropylethyl]carbamic acid
CID 141422285

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(5-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid?
The IUPAC name of [(1S)-1-[3-(5-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid (CID 141422293) is [(1S)-1-[3-(5-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid.
What is the SMILES notation for [(1S)-1-[3-(5-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid?
The canonical SMILES for [(1S)-1-[3-(5-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid is C[C@H](NC(=O)O)c1nc2cccc(Cl)c2c(=O)n1-c1cncc(N)c1.
What is the InChIKey of [(1S)-1-[3-(5-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid?
The InChIKey is HJOTUTWAVXAWJA-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H14ClN5O3/c1-8(20-16(24)25)14-21-12-4-2-3-11(17)13(12)15(23)22(14)10-5-9(18)6-19-7-10/h2-8,20H,18H2,1H3,(H,24,25)/t8-/m0/s1.
What are the key properties of [(1S)-1-[3-(5-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid?
[(1S)-1-[3-(5-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid has a molecular weight of 359.77 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[3-(5-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid is sourced from PubChem (CID 141422293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).