2-[(6-chloro-3-pyridinyl)amino]-7-methyl-7,8-dihydro-6H-quinazolin-5-one

C14H13ClN4O — CID 57388978

IUPAC2-[(6-chloro-3-pyridinyl)amino]-7-methyl-7,8-dihydro-6H-quinazolin-5-one
SMILESCC1CC(=O)c2cnc(Nc3ccc(Cl)nc3)nc2C1
InChIInChI=1S/C14H13ClN4O/c1-8-4-11-10(12(20)5-8)7-17-14(19-11)18-9-2-3-13(15)16-6-9/h2-3,6-8H,4-5H2,1H3,(H,17,18,19)
InChIKeyOMKJZXHLXSBVRA-UHFFFAOYSA-N
MW288.74 g/mol
LogP3.03
Rot. Bonds2

About 2-[(6-chloro-3-pyridinyl)amino]-7-methyl-7,8-dihydro-6H-quinazolin-5-one

2-[(6-chloro-3-pyridinyl)amino]-7-methyl-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 57388978) has the molecular formula C14H13ClN4O and a molecular weight of 288.74 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)amino]-7-methyl-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)amino]-7-methyl-7,8-dihydro-6H-quinazolin-5-one
PubChem CID57388978
Molecular FormulaC14H13ClN4O
Molecular Weight288.74 g/mol
Exact Mass288.08
IUPAC Name2-[(6-chloro-3-pyridinyl)amino]-7-methyl-7,8-dihydro-6H-quinazolin-5-one
SMILESCC1CC(=O)c2cnc(Nc3ccc(Cl)nc3)nc2C1
InChIInChI=1S/C14H13ClN4O/c1-8-4-11-10(12(20)5-8)7-17-14(19-11)18-9-2-3-13(15)16-6-9/h2-3,6-8H,4-5H2,1H3,(H,17,18,19)
InChIKeyOMKJZXHLXSBVRA-UHFFFAOYSA-N
XLogP3.03
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)amino]-7-methyl-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)amino]-7-methyl-7,8-dihydro-6H-quinazolin-5-one (CID 57388978) is 2-[(6-chloro-3-pyridinyl)amino]-7-methyl-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)amino]-7-methyl-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)amino]-7-methyl-7,8-dihydro-6H-quinazolin-5-one is CC1CC(=O)c2cnc(Nc3ccc(Cl)nc3)nc2C1.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)amino]-7-methyl-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is OMKJZXHLXSBVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O/c1-8-4-11-10(12(20)5-8)7-17-14(19-11)18-9-2-3-13(15)16-6-9/h2-3,6-8H,4-5H2,1H3,(H,17,18,19).
What are the key properties of 2-[(6-chloro-3-pyridinyl)amino]-7-methyl-7,8-dihydro-6H-quinazolin-5-one?
2-[(6-chloro-3-pyridinyl)amino]-7-methyl-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 288.74 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)amino]-7-methyl-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 57388978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).