tert-butyl (4Z)-4-(1-amino-2,2,2-trifluoroethylidene)-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)iminopiperidine-1-carboxylate

C20H26F3N5O3 — CID 172596758

IUPACtert-butyl (4Z)-4-(1-amino-2,2,2-trifluoroethylidene)-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)iminopiperidine-1-carboxylate
SMILESCOc1ncnc(C2CC2)c1/N=C1\CN(C(=O)OC(C)(C)C)CC\C1=C(\N)C(F)(F)F
InChIInChI=1S/C20H26F3N5O3/c1-19(2,3)31-18(29)28-8-7-12(16(24)20(21,22)23)13(9-28)27-15-14(11-5-6-11)25-10-26-17(15)30-4/h10-11H,5-9,24H2,1-4H3/b16-12-,27-13+
InChIKeyPRJWLCOORZPCRL-DFGXXLCXSA-N
MW441.45 g/mol
LogP3.85
Rot. Bonds3

About tert-butyl (4Z)-4-(1-amino-2,2,2-trifluoroethylidene)-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)iminopiperidine-1-carboxylate

tert-butyl (4Z)-4-(1-amino-2,2,2-trifluoroethylidene)-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)iminopiperidine-1-carboxylate (PubChem CID 172596758) has the molecular formula C20H26F3N5O3 and a molecular weight of 441.45 g/mol. Its IUPAC name is tert-butyl (4Z)-4-(1-amino-2,2,2-trifluoroethylidene)-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)iminopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4Z)-4-(1-amino-2,2,2-trifluoroethylidene)-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)iminopiperidine-1-carboxylate
PubChem CID172596758
Molecular FormulaC20H26F3N5O3
Molecular Weight441.45 g/mol
Exact Mass441.20
IUPAC Nametert-butyl (4Z)-4-(1-amino-2,2,2-trifluoroethylidene)-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)iminopiperidine-1-carboxylate
SMILESCOc1ncnc(C2CC2)c1/N=C1\CN(C(=O)OC(C)(C)C)CC\C1=C(\N)C(F)(F)F
InChIInChI=1S/C20H26F3N5O3/c1-19(2,3)31-18(29)28-8-7-12(16(24)20(21,22)23)13(9-28)27-15-14(11-5-6-11)25-10-26-17(15)30-4/h10-11H,5-9,24H2,1-4H3/b16-12-,27-13+
InChIKeyPRJWLCOORZPCRL-DFGXXLCXSA-N
XLogP3.85
TPSA102.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 168800083
tert-butyl 1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 171530479
tert-butyl 2-cyclopropyl-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599635
tert-butyl 4-(2-methoxyethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599664
tert-butyl 3-oxo-4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 18456551
tert-butyl 4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidine-1-carboxylate
CID 67438470
tert-butyl 2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 86767357
tert-butyl 3-methoxy-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carboxylate
CID 162360762
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
tert-butyl 4-(2-methylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599626
tert-butyl 3-(6-ethyl-5-fluoropyrimidin-4-yl)azetidine-1-carboxylate
CID 125453061
tert-butyl 3-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrimidin-5-yl]-2,5-dihydropyrrole-1-carboxylate
CID 172585876

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4Z)-4-(1-amino-2,2,2-trifluoroethylidene)-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)iminopiperidine-1-carboxylate?
The IUPAC name of tert-butyl (4Z)-4-(1-amino-2,2,2-trifluoroethylidene)-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)iminopiperidine-1-carboxylate (CID 172596758) is tert-butyl (4Z)-4-(1-amino-2,2,2-trifluoroethylidene)-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)iminopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4Z)-4-(1-amino-2,2,2-trifluoroethylidene)-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)iminopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (4Z)-4-(1-amino-2,2,2-trifluoroethylidene)-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)iminopiperidine-1-carboxylate is COc1ncnc(C2CC2)c1/N=C1\CN(C(=O)OC(C)(C)C)CC\C1=C(\N)C(F)(F)F.
What is the InChIKey of tert-butyl (4Z)-4-(1-amino-2,2,2-trifluoroethylidene)-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)iminopiperidine-1-carboxylate?
The InChIKey is PRJWLCOORZPCRL-DFGXXLCXSA-N. The full InChI is InChI=1S/C20H26F3N5O3/c1-19(2,3)31-18(29)28-8-7-12(16(24)20(21,22)23)13(9-28)27-15-14(11-5-6-11)25-10-26-17(15)30-4/h10-11H,5-9,24H2,1-4H3/b16-12-,27-13+.
What are the key properties of tert-butyl (4Z)-4-(1-amino-2,2,2-trifluoroethylidene)-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)iminopiperidine-1-carboxylate?
tert-butyl (4Z)-4-(1-amino-2,2,2-trifluoroethylidene)-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)iminopiperidine-1-carboxylate has a molecular weight of 441.45 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4Z)-4-(1-amino-2,2,2-trifluoroethylidene)-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)iminopiperidine-1-carboxylate is sourced from PubChem (CID 172596758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).