ethane;ethyl 2-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidine-5-carboxylate

C19H22F3N3O2 — CID 145295737

IUPACethane;ethyl 2-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidine-5-carboxylate
SMILESCC.CCOC(=O)c1cnc(NC2(c3ccc(C(F)(F)F)cc3)CC2)nc1
InChIInChI=1S/C17H16F3N3O2.C2H6/c1-2-25-14(24)11-9-21-15(22-10-11)23-16(7-8-16)12-3-5-13(6-4-12)17(18,19)20;1-2/h3-6,9-10H,2,7-8H2,1H3,(H,21,22,23);1-2H3
InChIKeyNSPQRCXHANCTJZ-UHFFFAOYSA-N
MW381.40 g/mol
LogP4.80
Rot. Bonds5

About ethane;ethyl 2-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidine-5-carboxylate

ethane;ethyl 2-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidine-5-carboxylate (PubChem CID 145295737) has the molecular formula C19H22F3N3O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is ethane;ethyl 2-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 2-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidine-5-carboxylate
PubChem CID145295737
Molecular FormulaC19H22F3N3O2
Molecular Weight381.40 g/mol
Exact Mass381.17
IUPAC Nameethane;ethyl 2-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidine-5-carboxylate
SMILESCC.CCOC(=O)c1cnc(NC2(c3ccc(C(F)(F)F)cc3)CC2)nc1
InChIInChI=1S/C17H16F3N3O2.C2H6/c1-2-25-14(24)11-9-21-15(22-10-11)23-16(7-8-16)12-3-5-13(6-4-12)17(18,19)20;1-2/h3-6,9-10H,2,7-8H2,1H3,(H,21,22,23);1-2H3
InChIKeyNSPQRCXHANCTJZ-UHFFFAOYSA-N
XLogP4.80
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;2-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidine-5-carbohydrazide
CID 145295636
ethyl 2-[[1-(4-methoxyphenyl)cyclopropyl]amino]pyrimidine-5-carboxylate
CID 129033011
ethyl 2-[(1-phenylcyclopropyl)amino]pyrimidine-5-carboxylate;molecular hydrogen
CID 145295764
ethyl 2-[[1-(4-bromophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate
CID 129032933
ethyl 2-[[1-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate;propyl 2-chloropyrimidine-5-carboxylate
CID 145295771
ethane;2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidine-5-carbohydrazide
CID 145295682
ethyl 2-[(1-acetyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate
CID 118016639
ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]amino]pyrimidine-5-carboxylate
CID 129033000
ethane;ethyl 2-[[1-(2,3-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate
CID 145295552
ethyl 2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate
CID 129033012
ethane;ethyl 2-[[1-[(3-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
CID 144829105
ethyl 2-[[1-[(3-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
CID 118016643

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidine-5-carboxylate?
The IUPAC name of ethane;ethyl 2-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidine-5-carboxylate (CID 145295737) is ethane;ethyl 2-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethane;ethyl 2-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethane;ethyl 2-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidine-5-carboxylate is CC.CCOC(=O)c1cnc(NC2(c3ccc(C(F)(F)F)cc3)CC2)nc1.
What is the InChIKey of ethane;ethyl 2-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidine-5-carboxylate?
The InChIKey is NSPQRCXHANCTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2.C2H6/c1-2-25-14(24)11-9-21-15(22-10-11)23-16(7-8-16)12-3-5-13(6-4-12)17(18,19)20;1-2/h3-6,9-10H,2,7-8H2,1H3,(H,21,22,23);1-2H3.
What are the key properties of ethane;ethyl 2-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidine-5-carboxylate?
ethane;ethyl 2-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidine-5-carboxylate has a molecular weight of 381.40 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 145295737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).