tert-butyl N-[[2-chloro-4-[2-methyl-2-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]hydrazinyl]pyrimidin-5-yl]methyl]carbamate

C15H22ClF3N6O2 — CID 170095304

IUPACtert-butyl N-[[2-chloro-4-[2-methyl-2-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]hydrazinyl]pyrimidin-5-yl]methyl]carbamate
SMILESCN/C(=C\N(C)Nc1nc(Cl)ncc1CNC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C15H22ClF3N6O2/c1-14(2,3)27-13(26)22-7-9-6-21-12(16)23-11(9)24-25(5)8-10(20-4)15(17,18)19/h6,8,20H,7H2,1-5H3,(H,22,26)(H,21,23,24)/b10-8-
InChIKeyFWZIAOBOZKDITF-NTMALXAHSA-N
MW410.83 g/mol
LogP3.04
Rot. Bonds6

About tert-butyl N-[[2-chloro-4-[2-methyl-2-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]hydrazinyl]pyrimidin-5-yl]methyl]carbamate

tert-butyl N-[[2-chloro-4-[2-methyl-2-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]hydrazinyl]pyrimidin-5-yl]methyl]carbamate (PubChem CID 170095304) has the molecular formula C15H22ClF3N6O2 and a molecular weight of 410.83 g/mol. Its IUPAC name is tert-butyl N-[[2-chloro-4-[2-methyl-2-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]hydrazinyl]pyrimidin-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-chloro-4-[2-methyl-2-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]hydrazinyl]pyrimidin-5-yl]methyl]carbamate
PubChem CID170095304
Molecular FormulaC15H22ClF3N6O2
Molecular Weight410.83 g/mol
Exact Mass410.14
IUPAC Nametert-butyl N-[[2-chloro-4-[2-methyl-2-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]hydrazinyl]pyrimidin-5-yl]methyl]carbamate
SMILESCN/C(=C\N(C)Nc1nc(Cl)ncc1CNC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C15H22ClF3N6O2/c1-14(2,3)27-13(26)22-7-9-6-21-12(16)23-11(9)24-25(5)8-10(20-4)15(17,18)19/h6,8,20H,7H2,1-5H3,(H,22,26)(H,21,23,24)/b10-8-
InChIKeyFWZIAOBOZKDITF-NTMALXAHSA-N
XLogP3.04
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.83
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-chloro-4-[2-methyl-2-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]hydrazinyl]pyrimidin-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-chloro-4-[2-methyl-2-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]hydrazinyl]pyrimidin-5-yl]methyl]carbamate (CID 170095304) is tert-butyl N-[[2-chloro-4-[2-methyl-2-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]hydrazinyl]pyrimidin-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-chloro-4-[2-methyl-2-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]hydrazinyl]pyrimidin-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-chloro-4-[2-methyl-2-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]hydrazinyl]pyrimidin-5-yl]methyl]carbamate is CN/C(=C\N(C)Nc1nc(Cl)ncc1CNC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl N-[[2-chloro-4-[2-methyl-2-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]hydrazinyl]pyrimidin-5-yl]methyl]carbamate?
The InChIKey is FWZIAOBOZKDITF-NTMALXAHSA-N. The full InChI is InChI=1S/C15H22ClF3N6O2/c1-14(2,3)27-13(26)22-7-9-6-21-12(16)23-11(9)24-25(5)8-10(20-4)15(17,18)19/h6,8,20H,7H2,1-5H3,(H,22,26)(H,21,23,24)/b10-8-.
What are the key properties of tert-butyl N-[[2-chloro-4-[2-methyl-2-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]hydrazinyl]pyrimidin-5-yl]methyl]carbamate?
tert-butyl N-[[2-chloro-4-[2-methyl-2-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]hydrazinyl]pyrimidin-5-yl]methyl]carbamate has a molecular weight of 410.83 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-chloro-4-[2-methyl-2-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]hydrazinyl]pyrimidin-5-yl]methyl]carbamate is sourced from PubChem (CID 170095304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).