ethane;1-fluoro-2-methyl-3-propylbenzene;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrido[3,2-d]pyrimidin-4-imine;propane

C30H40F4N4 — CID 142127713

IUPACethane;1-fluoro-2-methyl-3-propylbenzene;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrido[3,2-d]pyrimidin-4-imine;propane
SMILESC/N=C1/NC(c2ccccc2C(F)(F)F)Nc2cccnc21.CC.CCC.CCCc1cccc(F)c1C
InChIInChI=1S/C15H13F3N4.C10H13F.C3H8.C2H6/c1-19-14-12-11(7-4-8-20-12)21-13(22-14)9-5-2-3-6-10(9)15(16,17)18;1-3-5-9-6-4-7-10(11)8(9)2;1-3-2;1-2/h2-8,13,21H,1H3,(H,19,22);4,6-7H,3,5H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyBDFNSFAHIAOYBW-UHFFFAOYSA-N
MW532.67 g/mol
LogP8.72
Rot. Bonds3

About ethane;1-fluoro-2-methyl-3-propylbenzene;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrido[3,2-d]pyrimidin-4-imine;propane

ethane;1-fluoro-2-methyl-3-propylbenzene;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrido[3,2-d]pyrimidin-4-imine;propane (PubChem CID 142127713) has the molecular formula C30H40F4N4 and a molecular weight of 532.67 g/mol. Its IUPAC name is ethane;1-fluoro-2-methyl-3-propylbenzene;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrido[3,2-d]pyrimidin-4-imine;propane.

Molecular Properties

Compound Nameethane;1-fluoro-2-methyl-3-propylbenzene;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrido[3,2-d]pyrimidin-4-imine;propane
PubChem CID142127713
Molecular FormulaC30H40F4N4
Molecular Weight532.67 g/mol
Exact Mass532.32
IUPAC Nameethane;1-fluoro-2-methyl-3-propylbenzene;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrido[3,2-d]pyrimidin-4-imine;propane
SMILESC/N=C1/NC(c2ccccc2C(F)(F)F)Nc2cccnc21.CC.CCC.CCCc1cccc(F)c1C
InChIInChI=1S/C15H13F3N4.C10H13F.C3H8.C2H6/c1-19-14-12-11(7-4-8-20-12)21-13(22-14)9-5-2-3-6-10(9)15(16,17)18;1-3-5-9-6-4-7-10(11)8(9)2;1-3-2;1-2/h2-8,13,21H,1H3,(H,19,22);4,6-7H,3,5H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyBDFNSFAHIAOYBW-UHFFFAOYSA-N
XLogP8.72
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.67
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethane;1-fluoro-2-methyl-3-propylbenzene;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrido[3,2-d]pyrimidin-4-imine;propane with MolForge

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Related Compounds

ethane;N-methyl-1-phenylethanamine;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-imine;pentane
CID 142125593
ethane;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3,5,6,7,8-hexahydro-1H-quinazolin-4-imine;N'-propylmethanimidamide
CID 142127797
ethyl 2-(3-fluoro-2-pyridinyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
CID 20626182
3-propyl-2-(trifluoromethyl)pyridine
CID 19881646
ethane;3-propyl-2-pyridin-2-ylpyridine
CID 144702934
ethane;1-fluoro-2-methyl-3-(trifluoromethyl)benzene;toluene
CID 143604043
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 111362643
2-(2,3-difluorophenyl)-3-(trifluoromethyl)pyridine
CID 170837725
2-[2-methyl-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 19704221
2-(3-ethyl-2-pyridinyl)-6-[4-[6-(3-ethyl-2-pyridinyl)-2-pyridinyl]-2,5-bis[2-(trifluoromethyl)phenyl]phenyl]pyridine
CID 89005636
2,3-dipropylpyridine
CID 19593488
5-[3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoyl]-6,7-dihydro-5H-quinolin-8-one
CID 158854009

Frequently Asked Questions

What is the IUPAC name of ethane;1-fluoro-2-methyl-3-propylbenzene;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrido[3,2-d]pyrimidin-4-imine;propane?
The IUPAC name of ethane;1-fluoro-2-methyl-3-propylbenzene;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrido[3,2-d]pyrimidin-4-imine;propane (CID 142127713) is ethane;1-fluoro-2-methyl-3-propylbenzene;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrido[3,2-d]pyrimidin-4-imine;propane.
What is the SMILES notation for ethane;1-fluoro-2-methyl-3-propylbenzene;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrido[3,2-d]pyrimidin-4-imine;propane?
The canonical SMILES for ethane;1-fluoro-2-methyl-3-propylbenzene;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrido[3,2-d]pyrimidin-4-imine;propane is C/N=C1/NC(c2ccccc2C(F)(F)F)Nc2cccnc21.CC.CCC.CCCc1cccc(F)c1C.
What is the InChIKey of ethane;1-fluoro-2-methyl-3-propylbenzene;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrido[3,2-d]pyrimidin-4-imine;propane?
The InChIKey is BDFNSFAHIAOYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4.C10H13F.C3H8.C2H6/c1-19-14-12-11(7-4-8-20-12)21-13(22-14)9-5-2-3-6-10(9)15(16,17)18;1-3-5-9-6-4-7-10(11)8(9)2;1-3-2;1-2/h2-8,13,21H,1H3,(H,19,22);4,6-7H,3,5H2,1-2H3;3H2,1-2H3;1-2H3.
What are the key properties of ethane;1-fluoro-2-methyl-3-propylbenzene;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrido[3,2-d]pyrimidin-4-imine;propane?
ethane;1-fluoro-2-methyl-3-propylbenzene;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrido[3,2-d]pyrimidin-4-imine;propane has a molecular weight of 532.67 g/mol, XLogP of 8.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-fluoro-2-methyl-3-propylbenzene;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrido[3,2-d]pyrimidin-4-imine;propane is sourced from PubChem (CID 142127713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).