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

C27H41N5O6 — CID 154678216

IUPACtert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOC(Cc1c(-c2cnn(CC3CCCC3)c2)ncnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC
InChIInChI=1S/C27H41N5O6/c1-26(2,3)37-24(33)32(25(34)38-27(4,5)6)23-20(13-21(35-7)36-8)22(28-17-29-23)19-14-30-31(16-19)15-18-11-9-10-12-18/h14,16-18,21H,9-13,15H2,1-8H3
InChIKeyKLHHCDFRZZFZDM-UHFFFAOYSA-N
MW531.65 g/mol
LogP5.37
Rot. Bonds8

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

tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 154678216) has the molecular formula C27H41N5O6 and a molecular weight of 531.65 g/mol. Its IUPAC name is tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID154678216
Molecular FormulaC27H41N5O6
Molecular Weight531.65 g/mol
Exact Mass531.31
IUPAC Nametert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOC(Cc1c(-c2cnn(CC3CCCC3)c2)ncnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC
InChIInChI=1S/C27H41N5O6/c1-26(2,3)37-24(33)32(25(34)38-27(4,5)6)23-20(13-21(35-7)36-8)22(28-17-29-23)19-14-30-31(16-19)15-18-11-9-10-12-18/h14,16-18,21H,9-13,15H2,1-8H3
InChIKeyKLHHCDFRZZFZDM-UHFFFAOYSA-N
XLogP5.37
TPSA117.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COC(Cc1c(-c2cnn(CC3CCCC3)c2)ncnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC.
What is the InChIKey of tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is KLHHCDFRZZFZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O6/c1-26(2,3)37-24(33)32(25(34)38-27(4,5)6)23-20(13-21(35-7)36-8)22(28-17-29-23)19-14-30-31(16-19)15-18-11-9-10-12-18/h14,16-18,21H,9-13,15H2,1-8H3.
What are the key properties of tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 531.65 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 10 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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 154678216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).