2-chloro-4-methyl-5-(trifluoromethyl)pyrimidine;ethane;N-[1-(2-ethylcyclopentyl)ethenyl]propan-2-amine

C20H33ClF3N3 — CID 143578280

IUPAC2-chloro-4-methyl-5-(trifluoromethyl)pyrimidine;ethane;N-[1-(2-ethylcyclopentyl)ethenyl]propan-2-amine
SMILESC=C(NC(C)C)C1CCCC1CC.CC.Cc1nc(Cl)ncc1C(F)(F)F
InChIInChI=1S/C12H23N.C6H4ClF3N2.C2H6/c1-5-11-7-6-8-12(11)10(4)13-9(2)3;1-3-4(6(8,9)10)2-11-5(7)12-3;1-2/h9,11-13H,4-8H2,1-3H3;2H,1H3;1-2H3
InChIKeyYWMUBMUATNZQNT-UHFFFAOYSA-N
MW407.95 g/mol
LogP6.81
Rot. Bonds4

About 2-chloro-4-methyl-5-(trifluoromethyl)pyrimidine;ethane;N-[1-(2-ethylcyclopentyl)ethenyl]propan-2-amine

2-chloro-4-methyl-5-(trifluoromethyl)pyrimidine;ethane;N-[1-(2-ethylcyclopentyl)ethenyl]propan-2-amine (PubChem CID 143578280) has the molecular formula C20H33ClF3N3 and a molecular weight of 407.95 g/mol. Its IUPAC name is 2-chloro-4-methyl-5-(trifluoromethyl)pyrimidine;ethane;N-[1-(2-ethylcyclopentyl)ethenyl]propan-2-amine.

Molecular Properties

Compound Name2-chloro-4-methyl-5-(trifluoromethyl)pyrimidine;ethane;N-[1-(2-ethylcyclopentyl)ethenyl]propan-2-amine
PubChem CID143578280
Molecular FormulaC20H33ClF3N3
Molecular Weight407.95 g/mol
Exact Mass407.23
IUPAC Name2-chloro-4-methyl-5-(trifluoromethyl)pyrimidine;ethane;N-[1-(2-ethylcyclopentyl)ethenyl]propan-2-amine
SMILESC=C(NC(C)C)C1CCCC1CC.CC.Cc1nc(Cl)ncc1C(F)(F)F
InChIInChI=1S/C12H23N.C6H4ClF3N2.C2H6/c1-5-11-7-6-8-12(11)10(4)13-9(2)3;1-3-4(6(8,9)10)2-11-5(7)12-3;1-2/h9,11-13H,4-8H2,1-3H3;2H,1H3;1-2H3
InChIKeyYWMUBMUATNZQNT-UHFFFAOYSA-N
XLogP6.81
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.95
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-5-(trifluoromethyl)pyrimidine;ethane;N-[1-(2-ethylcyclopentyl)ethenyl]propan-2-amine?
The IUPAC name of 2-chloro-4-methyl-5-(trifluoromethyl)pyrimidine;ethane;N-[1-(2-ethylcyclopentyl)ethenyl]propan-2-amine (CID 143578280) is 2-chloro-4-methyl-5-(trifluoromethyl)pyrimidine;ethane;N-[1-(2-ethylcyclopentyl)ethenyl]propan-2-amine.
What is the SMILES notation for 2-chloro-4-methyl-5-(trifluoromethyl)pyrimidine;ethane;N-[1-(2-ethylcyclopentyl)ethenyl]propan-2-amine?
The canonical SMILES for 2-chloro-4-methyl-5-(trifluoromethyl)pyrimidine;ethane;N-[1-(2-ethylcyclopentyl)ethenyl]propan-2-amine is C=C(NC(C)C)C1CCCC1CC.CC.Cc1nc(Cl)ncc1C(F)(F)F.
What is the InChIKey of 2-chloro-4-methyl-5-(trifluoromethyl)pyrimidine;ethane;N-[1-(2-ethylcyclopentyl)ethenyl]propan-2-amine?
The InChIKey is YWMUBMUATNZQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N.C6H4ClF3N2.C2H6/c1-5-11-7-6-8-12(11)10(4)13-9(2)3;1-3-4(6(8,9)10)2-11-5(7)12-3;1-2/h9,11-13H,4-8H2,1-3H3;2H,1H3;1-2H3.
What are the key properties of 2-chloro-4-methyl-5-(trifluoromethyl)pyrimidine;ethane;N-[1-(2-ethylcyclopentyl)ethenyl]propan-2-amine?
2-chloro-4-methyl-5-(trifluoromethyl)pyrimidine;ethane;N-[1-(2-ethylcyclopentyl)ethenyl]propan-2-amine has a molecular weight of 407.95 g/mol, XLogP of 6.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-5-(trifluoromethyl)pyrimidine;ethane;N-[1-(2-ethylcyclopentyl)ethenyl]propan-2-amine is sourced from PubChem (CID 143578280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).