tert-butyl N-[6-[1-[(Z)-2-cyano-1-cyclopentylethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate

C24H32N6O4 — CID 154678213

IUPACtert-butyl N-[6-[1-[(Z)-2-cyano-1-cyclopentylethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate
SMILESCOC(Cc1c(NC(=O)OC(C)(C)C)ncnc1-c1cnn(/C(=C\C#N)C2CCCC2)c1)OC
InChIInChI=1S/C24H32N6O4/c1-24(2,3)34-23(31)29-22-18(12-20(32-4)33-5)21(26-15-27-22)17-13-28-30(14-17)19(10-11-25)16-8-6-7-9-16/h10,13-16,20H,6-9,12H2,1-5H3,(H,26,27,29,31)/b19-10-
InChIKeyDINJGOSPLPJIDX-GRSHGNNSSA-N
MW468.56 g/mol
LogP4.40
Rot. Bonds8

About tert-butyl N-[6-[1-[(Z)-2-cyano-1-cyclopentylethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate

tert-butyl N-[6-[1-[(Z)-2-cyano-1-cyclopentylethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate (PubChem CID 154678213) has the molecular formula C24H32N6O4 and a molecular weight of 468.56 g/mol. Its IUPAC name is tert-butyl N-[6-[1-[(Z)-2-cyano-1-cyclopentylethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[1-[(Z)-2-cyano-1-cyclopentylethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate
PubChem CID154678213
Molecular FormulaC24H32N6O4
Molecular Weight468.56 g/mol
Exact Mass468.25
IUPAC Nametert-butyl N-[6-[1-[(Z)-2-cyano-1-cyclopentylethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate
SMILESCOC(Cc1c(NC(=O)OC(C)(C)C)ncnc1-c1cnn(/C(=C\C#N)C2CCCC2)c1)OC
InChIInChI=1S/C24H32N6O4/c1-24(2,3)34-23(31)29-22-18(12-20(32-4)33-5)21(26-15-27-22)17-13-28-30(14-17)19(10-11-25)16-8-6-7-9-16/h10,13-16,20H,6-9,12H2,1-5H3,(H,26,27,29,31)/b19-10-
InChIKeyDINJGOSPLPJIDX-GRSHGNNSSA-N
XLogP4.40
TPSA124.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[1-[(Z)-2-cyano-1-cyclopentylethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[1-[(Z)-2-cyano-1-cyclopentylethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate (CID 154678213) is tert-butyl N-[6-[1-[(Z)-2-cyano-1-cyclopentylethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[1-[(Z)-2-cyano-1-cyclopentylethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[1-[(Z)-2-cyano-1-cyclopentylethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate is COC(Cc1c(NC(=O)OC(C)(C)C)ncnc1-c1cnn(/C(=C\C#N)C2CCCC2)c1)OC.
What is the InChIKey of tert-butyl N-[6-[1-[(Z)-2-cyano-1-cyclopentylethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate?
The InChIKey is DINJGOSPLPJIDX-GRSHGNNSSA-N. The full InChI is InChI=1S/C24H32N6O4/c1-24(2,3)34-23(31)29-22-18(12-20(32-4)33-5)21(26-15-27-22)17-13-28-30(14-17)19(10-11-25)16-8-6-7-9-16/h10,13-16,20H,6-9,12H2,1-5H3,(H,26,27,29,31)/b19-10-.
What are the key properties of tert-butyl N-[6-[1-[(Z)-2-cyano-1-cyclopentylethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate?
tert-butyl N-[6-[1-[(Z)-2-cyano-1-cyclopentylethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate has a molecular weight of 468.56 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[1-[(Z)-2-cyano-1-cyclopentylethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate is sourced from PubChem (CID 154678213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).