6-chloro-1-(3-methylbutyl)-2-[(2-oxo-1H-imidazo[4,5-c]pyridin-3-yl)methyl]quinazolin-4-one

C20H20ClN5O2 — CID 118058914

IUPAC6-chloro-1-(3-methylbutyl)-2-[(2-oxo-1H-imidazo[4,5-c]pyridin-3-yl)methyl]quinazolin-4-one
SMILESCC(C)CCn1c(Cn2c(=O)[nH]c3ccncc32)nc(=O)c2cc(Cl)ccc21
InChIInChI=1S/C20H20ClN5O2/c1-12(2)6-8-25-16-4-3-13(21)9-14(16)19(27)24-18(25)11-26-17-10-22-7-5-15(17)23-20(26)28/h3-5,7,9-10,12H,6,8,11H2,1-2H3,(H,23,28)
InChIKeyAQKKIHDTROGVFG-UHFFFAOYSA-N
MW397.87 g/mol
LogP3.18
Rot. Bonds5

About 6-chloro-1-(3-methylbutyl)-2-[(2-oxo-1H-imidazo[4,5-c]pyridin-3-yl)methyl]quinazolin-4-one

6-chloro-1-(3-methylbutyl)-2-[(2-oxo-1H-imidazo[4,5-c]pyridin-3-yl)methyl]quinazolin-4-one (PubChem CID 118058914) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is 6-chloro-1-(3-methylbutyl)-2-[(2-oxo-1H-imidazo[4,5-c]pyridin-3-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-1-(3-methylbutyl)-2-[(2-oxo-1H-imidazo[4,5-c]pyridin-3-yl)methyl]quinazolin-4-one
PubChem CID118058914
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Name6-chloro-1-(3-methylbutyl)-2-[(2-oxo-1H-imidazo[4,5-c]pyridin-3-yl)methyl]quinazolin-4-one
SMILESCC(C)CCn1c(Cn2c(=O)[nH]c3ccncc32)nc(=O)c2cc(Cl)ccc21
InChIInChI=1S/C20H20ClN5O2/c1-12(2)6-8-25-16-4-3-13(21)9-14(16)19(27)24-18(25)11-26-17-10-22-7-5-15(17)23-20(26)28/h3-5,7,9-10,12H,6,8,11H2,1-2H3,(H,23,28)
InChIKeyAQKKIHDTROGVFG-UHFFFAOYSA-N
XLogP3.18
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(3-methylbutyl)-2-[(2-oxo-1H-imidazo[4,5-c]pyridin-3-yl)methyl]quinazolin-4-one?
The IUPAC name of 6-chloro-1-(3-methylbutyl)-2-[(2-oxo-1H-imidazo[4,5-c]pyridin-3-yl)methyl]quinazolin-4-one (CID 118058914) is 6-chloro-1-(3-methylbutyl)-2-[(2-oxo-1H-imidazo[4,5-c]pyridin-3-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 6-chloro-1-(3-methylbutyl)-2-[(2-oxo-1H-imidazo[4,5-c]pyridin-3-yl)methyl]quinazolin-4-one?
The canonical SMILES for 6-chloro-1-(3-methylbutyl)-2-[(2-oxo-1H-imidazo[4,5-c]pyridin-3-yl)methyl]quinazolin-4-one is CC(C)CCn1c(Cn2c(=O)[nH]c3ccncc32)nc(=O)c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-1-(3-methylbutyl)-2-[(2-oxo-1H-imidazo[4,5-c]pyridin-3-yl)methyl]quinazolin-4-one?
The InChIKey is AQKKIHDTROGVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c1-12(2)6-8-25-16-4-3-13(21)9-14(16)19(27)24-18(25)11-26-17-10-22-7-5-15(17)23-20(26)28/h3-5,7,9-10,12H,6,8,11H2,1-2H3,(H,23,28).
What are the key properties of 6-chloro-1-(3-methylbutyl)-2-[(2-oxo-1H-imidazo[4,5-c]pyridin-3-yl)methyl]quinazolin-4-one?
6-chloro-1-(3-methylbutyl)-2-[(2-oxo-1H-imidazo[4,5-c]pyridin-3-yl)methyl]quinazolin-4-one has a molecular weight of 397.87 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(3-methylbutyl)-2-[(2-oxo-1H-imidazo[4,5-c]pyridin-3-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 118058914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).