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

C26H42N6O4 — CID 154678202

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

acetonitrile;tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate;ethane (PubChem CID 154678202) has the molecular formula C26H42N6O4 and a molecular weight of 502.66 g/mol. Its IUPAC name is acetonitrile;tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate;ethane.

Molecular Properties

• Compound Name: acetonitrile;tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate;ethane
• PubChem CID: 154678202
• Molecular Formula: C26H42N6O4
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.33
• IUPAC Name: acetonitrile;tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate;ethane
• SMILES: CC.CC#N.COC(Cc1c(NC(=O)OC(C)(C)C)ncnc1-c1cnn(CC2CCCC2)c1)OC
• InChI: InChI=1S/C22H33N5O4.C2H3N.C2H6/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;1-2-3;1-2/h11,13-15,18H,6-10,12H2,1-5H3,(H,23,24,26,28);1H3;1-2H3
• InChIKey: KOHLBGMDFWCFBI-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 124.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetonitrile;tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate;ethane?

The IUPAC name of acetonitrile;tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate;ethane (CID 154678202) is acetonitrile;tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate;ethane.

What is the SMILES notation for acetonitrile;tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate;ethane?

The canonical SMILES for acetonitrile;tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate;ethane is CC.CC#N.COC(Cc1c(NC(=O)OC(C)(C)C)ncnc1-c1cnn(CC2CCCC2)c1)OC.

What is the InChIKey of acetonitrile;tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate;ethane?

The InChIKey is KOHLBGMDFWCFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O4.C2H3N.C2H6/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;1-2-3;1-2/h11,13-15,18H,6-10,12H2,1-5H3,(H,23,24,26,28);1H3;1-2H3.

What are the key properties of acetonitrile;tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate;ethane?

acetonitrile;tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate;ethane has a molecular weight of 502.66 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]carbamate;ethane is sourced from PubChem (CID 154678202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).