9-methyl-1,8-dimethylidene-6-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine

C27H34F3N3 — CID 130451331

IUPAC9-methyl-1,8-dimethylidene-6-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine
SMILESC=C1N=C(CC2(c3cc(C)cc(C(F)(F)F)c3)CCCC2)N2CCN(C(C)C)C(=C)C2=C1C
InChIInChI=1S/C27H34F3N3/c1-17(2)32-11-12-33-24(31-20(5)19(4)25(33)21(32)6)16-26(9-7-8-10-26)22-13-18(3)14-23(15-22)27(28,29)30/h13-15,17H,5-12,16H2,1-4H3
InChIKeyBGDLPQBQEKJVQX-UHFFFAOYSA-N
MW457.58 g/mol
LogP6.96
Rot. Bonds4

About 9-methyl-1,8-dimethylidene-6-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine

9-methyl-1,8-dimethylidene-6-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine (PubChem CID 130451331) has the molecular formula C27H34F3N3 and a molecular weight of 457.58 g/mol. Its IUPAC name is 9-methyl-1,8-dimethylidene-6-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine.

Molecular Properties

Compound Name9-methyl-1,8-dimethylidene-6-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine
PubChem CID130451331
Molecular FormulaC27H34F3N3
Molecular Weight457.58 g/mol
Exact Mass457.27
IUPAC Name9-methyl-1,8-dimethylidene-6-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine
SMILESC=C1N=C(CC2(c3cc(C)cc(C(F)(F)F)c3)CCCC2)N2CCN(C(C)C)C(=C)C2=C1C
InChIInChI=1S/C27H34F3N3/c1-17(2)32-11-12-33-24(31-20(5)19(4)25(33)21(32)6)16-26(9-7-8-10-26)22-13-18(3)14-23(15-22)27(28,29)30/h13-15,17H,5-12,16H2,1-4H3
InChIKeyBGDLPQBQEKJVQX-UHFFFAOYSA-N
XLogP6.96
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-methyl-1,8-dimethylidene-6-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-1,8-dimethylidene-6-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine?
The IUPAC name of 9-methyl-1,8-dimethylidene-6-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine (CID 130451331) is 9-methyl-1,8-dimethylidene-6-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine.
What is the SMILES notation for 9-methyl-1,8-dimethylidene-6-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine?
The canonical SMILES for 9-methyl-1,8-dimethylidene-6-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine is C=C1N=C(CC2(c3cc(C)cc(C(F)(F)F)c3)CCCC2)N2CCN(C(C)C)C(=C)C2=C1C.
What is the InChIKey of 9-methyl-1,8-dimethylidene-6-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine?
The InChIKey is BGDLPQBQEKJVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N3/c1-17(2)32-11-12-33-24(31-20(5)19(4)25(33)21(32)6)16-26(9-7-8-10-26)22-13-18(3)14-23(15-22)27(28,29)30/h13-15,17H,5-12,16H2,1-4H3.
What are the key properties of 9-methyl-1,8-dimethylidene-6-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine?
9-methyl-1,8-dimethylidene-6-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine has a molecular weight of 457.58 g/mol, XLogP of 6.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-1,8-dimethylidene-6-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine is sourced from PubChem (CID 130451331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).