(2S)-2-[(7-fluoro-6-methyl-4-oxoquinazolin-3-yl)methyl]pentanedinitrile

C15H13FN4O — CID 129398368

IUPAC(2S)-2-[(7-fluoro-6-methyl-4-oxoquinazolin-3-yl)methyl]pentanedinitrile
SMILESCc1cc2c(=O)n(C[C@@H](C#N)CCC#N)cnc2cc1F
InChIInChI=1S/C15H13FN4O/c1-10-5-12-14(6-13(10)16)19-9-20(15(12)21)8-11(7-18)3-2-4-17/h5-6,9,11H,2-3,8H2,1H3/t11-/m1/s1
InChIKeyJSQYTXVYOVNWEJ-LLVKDONJSA-N
MW284.29 g/mol
LogP2.29
Rot. Bonds4

About (2S)-2-[(7-fluoro-6-methyl-4-oxoquinazolin-3-yl)methyl]pentanedinitrile

(2S)-2-[(7-fluoro-6-methyl-4-oxoquinazolin-3-yl)methyl]pentanedinitrile (PubChem CID 129398368) has the molecular formula C15H13FN4O and a molecular weight of 284.29 g/mol. Its IUPAC name is (2S)-2-[(7-fluoro-6-methyl-4-oxoquinazolin-3-yl)methyl]pentanedinitrile.

Molecular Properties

Compound Name(2S)-2-[(7-fluoro-6-methyl-4-oxoquinazolin-3-yl)methyl]pentanedinitrile
PubChem CID129398368
Molecular FormulaC15H13FN4O
Molecular Weight284.29 g/mol
Exact Mass284.11
IUPAC Name(2S)-2-[(7-fluoro-6-methyl-4-oxoquinazolin-3-yl)methyl]pentanedinitrile
SMILESCc1cc2c(=O)n(C[C@@H](C#N)CCC#N)cnc2cc1F
InChIInChI=1S/C15H13FN4O/c1-10-5-12-14(6-13(10)16)19-9-20(15(12)21)8-11(7-18)3-2-4-17/h5-6,9,11H,2-3,8H2,1H3/t11-/m1/s1
InChIKeyJSQYTXVYOVNWEJ-LLVKDONJSA-N
XLogP2.29
TPSA82.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(7-fluoro-6-methyl-4-oxoquinazolin-3-yl)methyl]pentanedinitrile
CID 129398367
2-[(7-chloro-6-nitro-4-oxoquinazolin-3-yl)methyl]pentanedinitrile
CID 42942595
2-[(5,6-difluorobenzimidazol-1-yl)methyl]pentanedinitrile
CID 47021773
(2S)-2-[(4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]pentanedinitrile
CID 32534091
3-(2,3-dimethylbutyl)-6,7-difluoroquinazolin-4-one
CID 163775535
7-fluoro-6-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]quinazolin-4-one
CID 75454548
3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-6,7-difluoroquinazolin-4-one
CID 111336462
6,7-difluoro-3-[2-hydroxy-3-(1-hydroxycyclopentyl)propyl]quinazolin-4-one
CID 167924530
3-(3-cyclopentyl-2-hydroxypropyl)-6,7-difluoroquinazolin-4-one
CID 119045927
methyl 5-cyano-1-[(2S)-2,4-dicyanobutyl]-6-oxopyridine-3-carboxylate
CID 32543122
(2S)-2-[(3,7-dibenzyl-2,6-dioxopurin-1-yl)methyl]pentanedinitrile
CID 51927585
4-(6-nitro-4-oxoquinazolin-3-yl)butanenitrile
CID 78789883

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(7-fluoro-6-methyl-4-oxoquinazolin-3-yl)methyl]pentanedinitrile?
The IUPAC name of (2S)-2-[(7-fluoro-6-methyl-4-oxoquinazolin-3-yl)methyl]pentanedinitrile (CID 129398368) is (2S)-2-[(7-fluoro-6-methyl-4-oxoquinazolin-3-yl)methyl]pentanedinitrile.
What is the SMILES notation for (2S)-2-[(7-fluoro-6-methyl-4-oxoquinazolin-3-yl)methyl]pentanedinitrile?
The canonical SMILES for (2S)-2-[(7-fluoro-6-methyl-4-oxoquinazolin-3-yl)methyl]pentanedinitrile is Cc1cc2c(=O)n(C[C@@H](C#N)CCC#N)cnc2cc1F.
What is the InChIKey of (2S)-2-[(7-fluoro-6-methyl-4-oxoquinazolin-3-yl)methyl]pentanedinitrile?
The InChIKey is JSQYTXVYOVNWEJ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H13FN4O/c1-10-5-12-14(6-13(10)16)19-9-20(15(12)21)8-11(7-18)3-2-4-17/h5-6,9,11H,2-3,8H2,1H3/t11-/m1/s1.
What are the key properties of (2S)-2-[(7-fluoro-6-methyl-4-oxoquinazolin-3-yl)methyl]pentanedinitrile?
(2S)-2-[(7-fluoro-6-methyl-4-oxoquinazolin-3-yl)methyl]pentanedinitrile has a molecular weight of 284.29 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(7-fluoro-6-methyl-4-oxoquinazolin-3-yl)methyl]pentanedinitrile is sourced from PubChem (CID 129398368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).