3-chloro-4-hydroxy-N-(4-oxo-3-pyridin-3-ylquinazolin-5-yl)cyclohexane-1-carboxamide

C20H19ClN4O3 — CID 169047399

IUPAC3-chloro-4-hydroxy-N-(4-oxo-3-pyridin-3-ylquinazolin-5-yl)cyclohexane-1-carboxamide
SMILESO=C(Nc1cccc2ncn(-c3cccnc3)c(=O)c12)C1CCC(O)C(Cl)C1
InChIInChI=1S/C20H19ClN4O3/c21-14-9-12(6-7-17(14)26)19(27)24-16-5-1-4-15-18(16)20(28)25(11-23-15)13-3-2-8-22-10-13/h1-5,8,10-12,14,17,26H,6-7,9H2,(H,24,27)
InChIKeyCTMGOJRYIFFZTO-UHFFFAOYSA-N
MW398.85 g/mol
LogP2.49
Rot. Bonds3

About 3-chloro-4-hydroxy-N-(4-oxo-3-pyridin-3-ylquinazolin-5-yl)cyclohexane-1-carboxamide

3-chloro-4-hydroxy-N-(4-oxo-3-pyridin-3-ylquinazolin-5-yl)cyclohexane-1-carboxamide (PubChem CID 169047399) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-N-(4-oxo-3-pyridin-3-ylquinazolin-5-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-chloro-4-hydroxy-N-(4-oxo-3-pyridin-3-ylquinazolin-5-yl)cyclohexane-1-carboxamide
PubChem CID169047399
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Name3-chloro-4-hydroxy-N-(4-oxo-3-pyridin-3-ylquinazolin-5-yl)cyclohexane-1-carboxamide
SMILESO=C(Nc1cccc2ncn(-c3cccnc3)c(=O)c12)C1CCC(O)C(Cl)C1
InChIInChI=1S/C20H19ClN4O3/c21-14-9-12(6-7-17(14)26)19(27)24-16-5-1-4-15-18(16)20(28)25(11-23-15)13-3-2-8-22-10-13/h1-5,8,10-12,14,17,26H,6-7,9H2,(H,24,27)
InChIKeyCTMGOJRYIFFZTO-UHFFFAOYSA-N
XLogP2.49
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-hydroxy-N-(4-oxo-3-pyridin-3-ylquinazolin-5-yl)cyclohexane-1-carboxamide?
The IUPAC name of 3-chloro-4-hydroxy-N-(4-oxo-3-pyridin-3-ylquinazolin-5-yl)cyclohexane-1-carboxamide (CID 169047399) is 3-chloro-4-hydroxy-N-(4-oxo-3-pyridin-3-ylquinazolin-5-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 3-chloro-4-hydroxy-N-(4-oxo-3-pyridin-3-ylquinazolin-5-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 3-chloro-4-hydroxy-N-(4-oxo-3-pyridin-3-ylquinazolin-5-yl)cyclohexane-1-carboxamide is O=C(Nc1cccc2ncn(-c3cccnc3)c(=O)c12)C1CCC(O)C(Cl)C1.
What is the InChIKey of 3-chloro-4-hydroxy-N-(4-oxo-3-pyridin-3-ylquinazolin-5-yl)cyclohexane-1-carboxamide?
The InChIKey is CTMGOJRYIFFZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c21-14-9-12(6-7-17(14)26)19(27)24-16-5-1-4-15-18(16)20(28)25(11-23-15)13-3-2-8-22-10-13/h1-5,8,10-12,14,17,26H,6-7,9H2,(H,24,27).
What are the key properties of 3-chloro-4-hydroxy-N-(4-oxo-3-pyridin-3-ylquinazolin-5-yl)cyclohexane-1-carboxamide?
3-chloro-4-hydroxy-N-(4-oxo-3-pyridin-3-ylquinazolin-5-yl)cyclohexane-1-carboxamide has a molecular weight of 398.85 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hydroxy-N-(4-oxo-3-pyridin-3-ylquinazolin-5-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 169047399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).