N-ethyl-9-(furan-2-ylmethyl)-4-methyl-N-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-amine;2,2,2-trifluoroacetic acid

C27H33F3N4O3 — CID 169425871

IUPACN-ethyl-9-(furan-2-ylmethyl)-4-methyl-N-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-amine;2,2,2-trifluoroacetic acid
SMILESCCN(c1nc(C)c2c(n1)N(Cc1ccco1)CCCC2)c1c(C)cc(C)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C25H32N4O.C2HF3O2/c1-6-29(23-18(3)14-17(2)15-19(23)4)25-26-20(5)22-11-7-8-12-28(24(22)27-25)16-21-10-9-13-30-21;3-2(4,5)1(6)7/h9-10,13-15H,6-8,11-12,16H2,1-5H3;(H,6,7)
InChIKeySFVNUECEGGGHHL-UHFFFAOYSA-N
MW518.58 g/mol
LogP6.44
Rot. Bonds5

About N-ethyl-9-(furan-2-ylmethyl)-4-methyl-N-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-amine;2,2,2-trifluoroacetic acid

N-ethyl-9-(furan-2-ylmethyl)-4-methyl-N-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 169425871) has the molecular formula C27H33F3N4O3 and a molecular weight of 518.58 g/mol. Its IUPAC name is N-ethyl-9-(furan-2-ylmethyl)-4-methyl-N-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-ethyl-9-(furan-2-ylmethyl)-4-methyl-N-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID169425871
Molecular FormulaC27H33F3N4O3
Molecular Weight518.58 g/mol
Exact Mass518.25
IUPAC NameN-ethyl-9-(furan-2-ylmethyl)-4-methyl-N-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-amine;2,2,2-trifluoroacetic acid
SMILESCCN(c1nc(C)c2c(n1)N(Cc1ccco1)CCCC2)c1c(C)cc(C)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C25H32N4O.C2HF3O2/c1-6-29(23-18(3)14-17(2)15-19(23)4)25-26-20(5)22-11-7-8-12-28(24(22)27-25)16-21-10-9-13-30-21;3-2(4,5)1(6)7/h9-10,13-15H,6-8,11-12,16H2,1-5H3;(H,6,7)
InChIKeySFVNUECEGGGHHL-UHFFFAOYSA-N
XLogP6.44
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-ethyl-9-(furan-2-ylmethyl)-4-methyl-N-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[4-[6,8-Dimethyl-2-(trifluoromethyl)-4-quinazolinyl]-1-piperazinyl]-(2-furanyl)methanone
CID 993362
N-(furan-2-ylmethyl)-N-methyl-6-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 3233017
2-[4-(dimethylamino)phenyl]-N-(furan-2-ylmethyl)-N-methylquinazolin-4-amine
CID 3234022
6-(2-methylfuran-3-yl)-N-[(5-methylfuran-2-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid
CID 56643211
2-N-(furan-2-ylmethyl)-2-N-methyl-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
CID 58972754
N-(furan-2-ylmethyl)-N-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 3232691
6-[4-(dimethylamino)phenyl]-N-(furan-2-ylmethyl)-N-methylpyrimidin-4-amine
CID 3233378
N-(furan-2-ylmethyl)-N-methyl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 3233909
6-[4-(dimethylamino)phenyl]-N-(furan-2-ylmethyl)-N-methylquinazolin-4-amine
CID 3235372
4-N-(furan-2-ylmethyl)-8-methyl-2-N-propan-2-ylquinazoline-2,4-diamine
CID 90676315
4-N-(furan-2-ylmethyl)-6-methyl-2-N-propan-2-ylquinazoline-2,4-diamine
CID 90676316
7-(Furan-2-ylmethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 118743419

Frequently Asked Questions

What is the IUPAC name of N-ethyl-9-(furan-2-ylmethyl)-4-methyl-N-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-ethyl-9-(furan-2-ylmethyl)-4-methyl-N-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-amine;2,2,2-trifluoroacetic acid (CID 169425871) is N-ethyl-9-(furan-2-ylmethyl)-4-methyl-N-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-ethyl-9-(furan-2-ylmethyl)-4-methyl-N-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-ethyl-9-(furan-2-ylmethyl)-4-methyl-N-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-amine;2,2,2-trifluoroacetic acid is CCN(c1nc(C)c2c(n1)N(Cc1ccco1)CCCC2)c1c(C)cc(C)cc1C.O=C(O)C(F)(F)F.
What is the InChIKey of N-ethyl-9-(furan-2-ylmethyl)-4-methyl-N-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is SFVNUECEGGGHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O.C2HF3O2/c1-6-29(23-18(3)14-17(2)15-19(23)4)25-26-20(5)22-11-7-8-12-28(24(22)27-25)16-21-10-9-13-30-21;3-2(4,5)1(6)7/h9-10,13-15H,6-8,11-12,16H2,1-5H3;(H,6,7).
What are the key properties of N-ethyl-9-(furan-2-ylmethyl)-4-methyl-N-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-amine;2,2,2-trifluoroacetic acid?
N-ethyl-9-(furan-2-ylmethyl)-4-methyl-N-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 518.58 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-9-(furan-2-ylmethyl)-4-methyl-N-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 169425871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).