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

C22H33N5O4 — CID 154678203

IUPACtert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate
SMILESCOC(Cc1c(NC(=O)OC(C)(C)C)ncnc1-c1cnn(CC2CCCC2)c1)OC
InChIInChI=1S/C22H33N5O4/c1-22(2,3)31-21(28)26-20-17(10-18(29-4)30-5)19(23-14-24-20)16-11-25-27(13-16)12-15-8-6-7-9-15/h11,13-15,18H,6-10,12H2,1-5H3,(H,23,24,26,28)
InChIKeySNLSHVIYCBTNEI-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.04
Rot. Bonds8

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

tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate (PubChem CID 154678203) has the molecular formula C22H33N5O4 and a molecular weight of 431.54 g/mol. Its IUPAC name is tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate
PubChem CID154678203
Molecular FormulaC22H33N5O4
Molecular Weight431.54 g/mol
Exact Mass431.25
IUPAC Nametert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate
SMILESCOC(Cc1c(NC(=O)OC(C)(C)C)ncnc1-c1cnn(CC2CCCC2)c1)OC
InChIInChI=1S/C22H33N5O4/c1-22(2,3)31-21(28)26-20-17(10-18(29-4)30-5)19(23-14-24-20)16-11-25-27(13-16)12-15-8-6-7-9-15/h11,13-15,18H,6-10,12H2,1-5H3,(H,23,24,26,28)
InChIKeySNLSHVIYCBTNEI-UHFFFAOYSA-N
XLogP4.04
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetonitrile;tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate;ethane
CID 154678202
acetonitrile;tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 154678206
tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 154678207
tert-butyl N-[6-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]carbamate
CID 154678208
(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanenitrile
CID 154678209
tert-butyl N-[6-[1-(2-cyano-1-cyclopentylideneethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 154678210
(Z)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylprop-2-enenitrile
CID 154678211
2-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)-4-pyrimidinyl]Imidodicarbonic acid 1,3-bis(1,1-dimethylethyl) ester
CID 154678212
tert-butyl N-[6-[1-[(Z)-2-cyano-1-cyclopentylethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate
CID 154678213
acetonitrile;tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 154678215
tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 154678216
tert-butyl N-[6-[1-(2-cyano-1-cyclopentylideneethyl)pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 154678218

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate (CID 154678203) is tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate is COC(Cc1c(NC(=O)OC(C)(C)C)ncnc1-c1cnn(CC2CCCC2)c1)OC.
What is the InChIKey of tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate?
The InChIKey is SNLSHVIYCBTNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O4/c1-22(2,3)31-21(28)26-20-17(10-18(29-4)30-5)19(23-14-24-20)16-11-25-27(13-16)12-15-8-6-7-9-15/h11,13-15,18H,6-10,12H2,1-5H3,(H,23,24,26,28).
What are the key properties of tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate?
tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate has a molecular weight of 431.54 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate is sourced from PubChem (CID 154678203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).