N-(3-fluoro-4-methylphenyl)-2-[4-(3-methylbutylamino)-2-oxoquinazolin-1-yl]acetamide

C22H25FN4O2 — CID 56685587

IUPACN-(3-fluoro-4-methylphenyl)-2-[4-(3-methylbutylamino)-2-oxoquinazolin-1-yl]acetamide
SMILESCc1ccc(NC(=O)Cn2c(=O)nc(NCCC(C)C)c3ccccc32)cc1F
InChIInChI=1S/C22H25FN4O2/c1-14(2)10-11-24-21-17-6-4-5-7-19(17)27(22(29)26-21)13-20(28)25-16-9-8-15(3)18(23)12-16/h4-9,12,14H,10-11,13H2,1-3H3,(H,25,28)(H,24,26,29)
InChIKeyRWPDZJQEOKZNDM-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.94
Rot. Bonds7

About N-(3-fluoro-4-methylphenyl)-2-[4-(3-methylbutylamino)-2-oxoquinazolin-1-yl]acetamide

N-(3-fluoro-4-methylphenyl)-2-[4-(3-methylbutylamino)-2-oxoquinazolin-1-yl]acetamide (PubChem CID 56685587) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-2-[4-(3-methylbutylamino)-2-oxoquinazolin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-2-[4-(3-methylbutylamino)-2-oxoquinazolin-1-yl]acetamide
PubChem CID56685587
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC NameN-(3-fluoro-4-methylphenyl)-2-[4-(3-methylbutylamino)-2-oxoquinazolin-1-yl]acetamide
SMILESCc1ccc(NC(=O)Cn2c(=O)nc(NCCC(C)C)c3ccccc32)cc1F
InChIInChI=1S/C22H25FN4O2/c1-14(2)10-11-24-21-17-6-4-5-7-19(17)27(22(29)26-21)13-20(28)25-16-9-8-15(3)18(23)12-16/h4-9,12,14H,10-11,13H2,1-3H3,(H,25,28)(H,24,26,29)
InChIKeyRWPDZJQEOKZNDM-UHFFFAOYSA-N
XLogP3.94
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-2-[4-(3-methylbutylamino)-2-oxoquinazolin-1-yl]acetamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-2-[4-(3-methylbutylamino)-2-oxoquinazolin-1-yl]acetamide (CID 56685587) is N-(3-fluoro-4-methylphenyl)-2-[4-(3-methylbutylamino)-2-oxoquinazolin-1-yl]acetamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-2-[4-(3-methylbutylamino)-2-oxoquinazolin-1-yl]acetamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-2-[4-(3-methylbutylamino)-2-oxoquinazolin-1-yl]acetamide is Cc1ccc(NC(=O)Cn2c(=O)nc(NCCC(C)C)c3ccccc32)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-2-[4-(3-methylbutylamino)-2-oxoquinazolin-1-yl]acetamide?
The InChIKey is RWPDZJQEOKZNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-14(2)10-11-24-21-17-6-4-5-7-19(17)27(22(29)26-21)13-20(28)25-16-9-8-15(3)18(23)12-16/h4-9,12,14H,10-11,13H2,1-3H3,(H,25,28)(H,24,26,29).
What are the key properties of N-(3-fluoro-4-methylphenyl)-2-[4-(3-methylbutylamino)-2-oxoquinazolin-1-yl]acetamide?
N-(3-fluoro-4-methylphenyl)-2-[4-(3-methylbutylamino)-2-oxoquinazolin-1-yl]acetamide has a molecular weight of 396.47 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-2-[4-(3-methylbutylamino)-2-oxoquinazolin-1-yl]acetamide is sourced from PubChem (CID 56685587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).