[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-2-cyclopropylethyl]carbamic acid

C19H17ClN4O3 — CID 141422285

IUPAC[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-2-cyclopropylethyl]carbamic acid
SMILESO=C(O)N[C@@H](CC1CC1)c1nc2cccc(Cl)c2c(=O)n1-c1cccnc1
InChIInChI=1S/C19H17ClN4O3/c20-13-4-1-5-14-16(13)18(25)24(12-3-2-8-21-10-12)17(22-14)15(23-19(26)27)9-11-6-7-11/h1-5,8,10-11,15,23H,6-7,9H2,(H,26,27)/t15-/m0/s1
InChIKeyLKHJLYBQZXCLSZ-HNNXBMFYSA-N
MW384.82 g/mol
LogP3.54
Rot. Bonds5

About [(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-2-cyclopropylethyl]carbamic acid

[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-2-cyclopropylethyl]carbamic acid (PubChem CID 141422285) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is [(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-2-cyclopropylethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-2-cyclopropylethyl]carbamic acid
PubChem CID141422285
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Name[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-2-cyclopropylethyl]carbamic acid
SMILESO=C(O)N[C@@H](CC1CC1)c1nc2cccc(Cl)c2c(=O)n1-c1cccnc1
InChIInChI=1S/C19H17ClN4O3/c20-13-4-1-5-14-16(13)18(25)24(12-3-2-8-21-10-12)17(22-14)15(23-19(26)27)9-11-6-7-11/h1-5,8,10-11,15,23H,6-7,9H2,(H,26,27)/t15-/m0/s1
InChIKeyLKHJLYBQZXCLSZ-HNNXBMFYSA-N
XLogP3.54
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-2-cyclopropylethyl]carbamic acid?
The IUPAC name of [(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-2-cyclopropylethyl]carbamic acid (CID 141422285) is [(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-2-cyclopropylethyl]carbamic acid.
What is the SMILES notation for [(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-2-cyclopropylethyl]carbamic acid?
The canonical SMILES for [(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-2-cyclopropylethyl]carbamic acid is O=C(O)N[C@@H](CC1CC1)c1nc2cccc(Cl)c2c(=O)n1-c1cccnc1.
What is the InChIKey of [(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-2-cyclopropylethyl]carbamic acid?
The InChIKey is LKHJLYBQZXCLSZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c20-13-4-1-5-14-16(13)18(25)24(12-3-2-8-21-10-12)17(22-14)15(23-19(26)27)9-11-6-7-11/h1-5,8,10-11,15,23H,6-7,9H2,(H,26,27)/t15-/m0/s1.
What are the key properties of [(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-2-cyclopropylethyl]carbamic acid?
[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-2-cyclopropylethyl]carbamic acid has a molecular weight of 384.82 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-2-cyclopropylethyl]carbamic acid is sourced from PubChem (CID 141422285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).