N-[(2,4-difluorophenyl)methyl]formamide;ethene;6-fluoro-3-methyl-1H-quinazoline-2,4-dione;N-methylpentan-1-amine

C25H33F3N4O3 — CID 177351791

IUPACN-[(2,4-difluorophenyl)methyl]formamide;ethene;6-fluoro-3-methyl-1H-quinazoline-2,4-dione;N-methylpentan-1-amine
SMILESC=C.CCCCCNC.Cn1c(=O)[nH]c2ccc(F)cc2c1=O.O=CNCc1ccc(F)cc1F
InChIInChI=1S/C9H7FN2O2.C8H7F2NO.C6H15N.C2H4/c1-12-8(13)6-4-5(10)2-3-7(6)11-9(12)14;9-7-2-1-6(4-11-5-12)8(10)3-7;1-3-4-5-6-7-2;1-2/h2-4H,1H3,(H,11,14);1-3,5H,4H2,(H,11,12);7H,3-6H2,1-2H3;1-2H2
InChIKeyAZXBAUIKPREKHN-UHFFFAOYSA-N
MW494.56 g/mol
LogP3.77
Rot. Bonds7

About N-[(2,4-difluorophenyl)methyl]formamide;ethene;6-fluoro-3-methyl-1H-quinazoline-2,4-dione;N-methylpentan-1-amine

N-[(2,4-difluorophenyl)methyl]formamide;ethene;6-fluoro-3-methyl-1H-quinazoline-2,4-dione;N-methylpentan-1-amine (PubChem CID 177351791) has the molecular formula C25H33F3N4O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]formamide;ethene;6-fluoro-3-methyl-1H-quinazoline-2,4-dione;N-methylpentan-1-amine.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]formamide;ethene;6-fluoro-3-methyl-1H-quinazoline-2,4-dione;N-methylpentan-1-amine
PubChem CID177351791
Molecular FormulaC25H33F3N4O3
Molecular Weight494.56 g/mol
Exact Mass494.25
IUPAC NameN-[(2,4-difluorophenyl)methyl]formamide;ethene;6-fluoro-3-methyl-1H-quinazoline-2,4-dione;N-methylpentan-1-amine
SMILESC=C.CCCCCNC.Cn1c(=O)[nH]c2ccc(F)cc2c1=O.O=CNCc1ccc(F)cc1F
InChIInChI=1S/C9H7FN2O2.C8H7F2NO.C6H15N.C2H4/c1-12-8(13)6-4-5(10)2-3-7(6)11-9(12)14;9-7-2-1-6(4-11-5-12)8(10)3-7;1-3-4-5-6-7-2;1-2/h2-4H,1H3,(H,11,14);1-3,5H,4H2,(H,11,12);7H,3-6H2,1-2H3;1-2H2
InChIKeyAZXBAUIKPREKHN-UHFFFAOYSA-N
XLogP3.77
TPSA95.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(2,4-difluorophenyl)methyl]formamide;ethylcyclohexane;6-fluoro-1H-quinazoline-2,4-dione
CID 177352148
3-methyl-7-(octadecylamino)-1H-quinazoline-2,4-dione
CID 14393061
N'-[2-(2,4-difluorophenyl)ethyl]-N-methylbutane-1,4-diamine
CID 115202122
N-[(2,4-difluorophenyl)methyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-(2-methylphenyl)propanamide
CID 177351838
2,4-difluoro-1-pentylbenzene
CID 20770613
2-(5-fluoro-1H-indol-3-yl)-N-[3-[3-[3-[4-[3-(methylamino)propylamino]butylamino]propylamino]propylamino]propyl]acetamide
CID 54519508
5-amino-3-methyl-6-(octadecylamino)-1H-pyrimidine-2,4-dione
CID 10409207
6-bromo-3-methyl-1H-quinazoline-2,4-dione
CID 3881862
N-[(2,4-difluorophenyl)methyl]-2,2-dimethylundecanamide
CID 57218649
N-[(2-bromo-4-fluorophenyl)methyl]pentan-1-amine
CID 28569077
N-[(4-chloro-2-fluorophenyl)methyl]formamide
CID 88924911
1-(2,4-difluorophenyl)-N-methylundecan-2-amine
CID 64560625

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]formamide;ethene;6-fluoro-3-methyl-1H-quinazoline-2,4-dione;N-methylpentan-1-amine?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]formamide;ethene;6-fluoro-3-methyl-1H-quinazoline-2,4-dione;N-methylpentan-1-amine (CID 177351791) is N-[(2,4-difluorophenyl)methyl]formamide;ethene;6-fluoro-3-methyl-1H-quinazoline-2,4-dione;N-methylpentan-1-amine.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]formamide;ethene;6-fluoro-3-methyl-1H-quinazoline-2,4-dione;N-methylpentan-1-amine?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]formamide;ethene;6-fluoro-3-methyl-1H-quinazoline-2,4-dione;N-methylpentan-1-amine is C=C.CCCCCNC.Cn1c(=O)[nH]c2ccc(F)cc2c1=O.O=CNCc1ccc(F)cc1F.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]formamide;ethene;6-fluoro-3-methyl-1H-quinazoline-2,4-dione;N-methylpentan-1-amine?
The InChIKey is AZXBAUIKPREKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2O2.C8H7F2NO.C6H15N.C2H4/c1-12-8(13)6-4-5(10)2-3-7(6)11-9(12)14;9-7-2-1-6(4-11-5-12)8(10)3-7;1-3-4-5-6-7-2;1-2/h2-4H,1H3,(H,11,14);1-3,5H,4H2,(H,11,12);7H,3-6H2,1-2H3;1-2H2.
What are the key properties of N-[(2,4-difluorophenyl)methyl]formamide;ethene;6-fluoro-3-methyl-1H-quinazoline-2,4-dione;N-methylpentan-1-amine?
N-[(2,4-difluorophenyl)methyl]formamide;ethene;6-fluoro-3-methyl-1H-quinazoline-2,4-dione;N-methylpentan-1-amine has a molecular weight of 494.56 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]formamide;ethene;6-fluoro-3-methyl-1H-quinazoline-2,4-dione;N-methylpentan-1-amine is sourced from PubChem (CID 177351791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).