acetonitrile;6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine

C19H28N6O2 — CID 154678234

IUPACacetonitrile;6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine
SMILESCC#N.COC(Cc1c(N)ncnc1-c1cnn(CC2CCCC2)c1)OC
InChIInChI=1S/C17H25N5O2.C2H3N/c1-23-15(24-2)7-14-16(19-11-20-17(14)18)13-8-21-22(10-13)9-12-5-3-4-6-12;1-2-3/h8,10-12,15H,3-7,9H2,1-2H3,(H2,18,19,20);1H3
InChIKeyZCYMLLYQUIYPRB-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.80
Rot. Bonds7

About acetonitrile;6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine

acetonitrile;6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine (PubChem CID 154678234) has the molecular formula C19H28N6O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is acetonitrile;6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine.

Molecular Properties

Compound Nameacetonitrile;6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine
PubChem CID154678234
Molecular FormulaC19H28N6O2
Molecular Weight372.47 g/mol
Exact Mass372.23
IUPAC Nameacetonitrile;6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine
SMILESCC#N.COC(Cc1c(N)ncnc1-c1cnn(CC2CCCC2)c1)OC
InChIInChI=1S/C17H25N5O2.C2H3N/c1-23-15(24-2)7-14-16(19-11-20-17(14)18)13-8-21-22(10-13)9-12-5-3-4-6-12;1-2-3/h8,10-12,15H,3-7,9H2,1-2H3,(H2,18,19,20);1H3
InChIKeyZCYMLLYQUIYPRB-UHFFFAOYSA-N
XLogP2.80
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 acetonitrile;6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine?
The IUPAC name of acetonitrile;6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine (CID 154678234) is acetonitrile;6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine.
What is the SMILES notation for acetonitrile;6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine?
The canonical SMILES for acetonitrile;6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine is CC#N.COC(Cc1c(N)ncnc1-c1cnn(CC2CCCC2)c1)OC.
What is the InChIKey of acetonitrile;6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine?
The InChIKey is ZCYMLLYQUIYPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2.C2H3N/c1-23-15(24-2)7-14-16(19-11-20-17(14)18)13-8-21-22(10-13)9-12-5-3-4-6-12;1-2-3/h8,10-12,15H,3-7,9H2,1-2H3,(H2,18,19,20);1H3.
What are the key properties of acetonitrile;6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine?
acetonitrile;6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine has a molecular weight of 372.47 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine is sourced from PubChem (CID 154678234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).