7-chloro-4-(methylamino)-1-[3-[3-(2-methylpyrazol-3-yl)propyl]phenyl]quinazolin-2-one

C22H22ClN5O — CID 161361467

IUPAC7-chloro-4-(methylamino)-1-[3-[3-(2-methylpyrazol-3-yl)propyl]phenyl]quinazolin-2-one
SMILESCNc1nc(=O)n(-c2cccc(CCCc3ccnn3C)c2)c2cc(Cl)ccc12
InChIInChI=1S/C22H22ClN5O/c1-24-21-19-10-9-16(23)14-20(19)28(22(29)26-21)18-8-4-6-15(13-18)5-3-7-17-11-12-25-27(17)2/h4,6,8-14H,3,5,7H2,1-2H3,(H,24,26,29)
InChIKeyVPFQUAFKURBXMX-UHFFFAOYSA-N
MW407.91 g/mol
LogP3.99
Rot. Bonds6

About 7-chloro-4-(methylamino)-1-[3-[3-(2-methylpyrazol-3-yl)propyl]phenyl]quinazolin-2-one

7-chloro-4-(methylamino)-1-[3-[3-(2-methylpyrazol-3-yl)propyl]phenyl]quinazolin-2-one (PubChem CID 161361467) has the molecular formula C22H22ClN5O and a molecular weight of 407.91 g/mol. Its IUPAC name is 7-chloro-4-(methylamino)-1-[3-[3-(2-methylpyrazol-3-yl)propyl]phenyl]quinazolin-2-one.

Molecular Properties

Compound Name7-chloro-4-(methylamino)-1-[3-[3-(2-methylpyrazol-3-yl)propyl]phenyl]quinazolin-2-one
PubChem CID161361467
Molecular FormulaC22H22ClN5O
Molecular Weight407.91 g/mol
Exact Mass407.15
IUPAC Name7-chloro-4-(methylamino)-1-[3-[3-(2-methylpyrazol-3-yl)propyl]phenyl]quinazolin-2-one
SMILESCNc1nc(=O)n(-c2cccc(CCCc3ccnn3C)c2)c2cc(Cl)ccc12
InChIInChI=1S/C22H22ClN5O/c1-24-21-19-10-9-16(23)14-20(19)28(22(29)26-21)18-8-4-6-15(13-18)5-3-7-17-11-12-25-27(17)2/h4,6,8-14H,3,5,7H2,1-2H3,(H,24,26,29)
InChIKeyVPFQUAFKURBXMX-UHFFFAOYSA-N
XLogP3.99
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-chloro-4-(oxetan-3-ylamino)-1-phenylquinazolin-2-one
CID 149172130
7-chloro-1-phenyl-4-(pyridin-4-ylmethyl)quinazolin-2-one
CID 159799112
1-(3-chlorophenyl)-N-methyl-4-(2-methylpyrazol-3-yl)butan-2-amine
CID 103009058
7-chloro-4-(dimethylamino)-1-[3-[3-[4-(dimethylamino)-2-oxoquinazolin-1-yl]propylamino]phenyl]quinazolin-2-one
CID 171060920
1-(3-chlorophenoxy)-N-methyl-4-(2-methylpyrazol-3-yl)butan-2-amine
CID 103030418
7-chloro-4-(prop-2-ynylamino)-1-pyrazin-2-ylquinazolin-2-one
CID 170271428
5-chloro-2-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
CID 103000865
1-[3-(3-aminopyrrolidin-1-yl)phenyl]-7-chloro-4-(dimethylamino)quinazolin-2-one
CID 171060958
N-[(3-chlorophenyl)methyl]-N-[(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 134707839
2-(3-chlorophenyl)-N-ethyl-4-(2-methylpyrazol-3-yl)butan-1-amine
CID 103014703
2-bromo-5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
CID 103001743
4-(2-methylpyrazol-3-yl)butanal
CID 103014880

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(methylamino)-1-[3-[3-(2-methylpyrazol-3-yl)propyl]phenyl]quinazolin-2-one?
The IUPAC name of 7-chloro-4-(methylamino)-1-[3-[3-(2-methylpyrazol-3-yl)propyl]phenyl]quinazolin-2-one (CID 161361467) is 7-chloro-4-(methylamino)-1-[3-[3-(2-methylpyrazol-3-yl)propyl]phenyl]quinazolin-2-one.
What is the SMILES notation for 7-chloro-4-(methylamino)-1-[3-[3-(2-methylpyrazol-3-yl)propyl]phenyl]quinazolin-2-one?
The canonical SMILES for 7-chloro-4-(methylamino)-1-[3-[3-(2-methylpyrazol-3-yl)propyl]phenyl]quinazolin-2-one is CNc1nc(=O)n(-c2cccc(CCCc3ccnn3C)c2)c2cc(Cl)ccc12.
What is the InChIKey of 7-chloro-4-(methylamino)-1-[3-[3-(2-methylpyrazol-3-yl)propyl]phenyl]quinazolin-2-one?
The InChIKey is VPFQUAFKURBXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O/c1-24-21-19-10-9-16(23)14-20(19)28(22(29)26-21)18-8-4-6-15(13-18)5-3-7-17-11-12-25-27(17)2/h4,6,8-14H,3,5,7H2,1-2H3,(H,24,26,29).
What are the key properties of 7-chloro-4-(methylamino)-1-[3-[3-(2-methylpyrazol-3-yl)propyl]phenyl]quinazolin-2-one?
7-chloro-4-(methylamino)-1-[3-[3-(2-methylpyrazol-3-yl)propyl]phenyl]quinazolin-2-one has a molecular weight of 407.91 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(methylamino)-1-[3-[3-(2-methylpyrazol-3-yl)propyl]phenyl]quinazolin-2-one is sourced from PubChem (CID 161361467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).