2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-4-(4-cyanophenyl)-N-ethylpyrimidine-5-carboxamide

C29H25N5O3 — CID 59421197

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-4-(4-cyanophenyl)-N-ethylpyrimidine-5-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccc(C#N)cc1
InChIInChI=1S/C29H25N5O3/c1-2-34(18-21-6-4-3-5-7-21)28(35)24-17-32-29(33-27(24)23-11-8-20(15-30)9-12-23)31-16-22-10-13-25-26(14-22)37-19-36-25/h3-14,17H,2,16,18-19H2,1H3,(H,31,32,33)
InChIKeyFNLTUZZWPRCLDS-UHFFFAOYSA-N
MW491.55 g/mol
LogP5.02
Rot. Bonds8

About 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-4-(4-cyanophenyl)-N-ethylpyrimidine-5-carboxamide

2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-4-(4-cyanophenyl)-N-ethylpyrimidine-5-carboxamide (PubChem CID 59421197) has the molecular formula C29H25N5O3 and a molecular weight of 491.55 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-4-(4-cyanophenyl)-N-ethylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-4-(4-cyanophenyl)-N-ethylpyrimidine-5-carboxamide
PubChem CID59421197
Molecular FormulaC29H25N5O3
Molecular Weight491.55 g/mol
Exact Mass491.20
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-4-(4-cyanophenyl)-N-ethylpyrimidine-5-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccc(C#N)cc1
InChIInChI=1S/C29H25N5O3/c1-2-34(18-21-6-4-3-5-7-21)28(35)24-17-32-29(33-27(24)23-11-8-20(15-30)9-12-23)31-16-22-10-13-25-26(14-22)37-19-36-25/h3-14,17H,2,16,18-19H2,1H3,(H,31,32,33)
InChIKeyFNLTUZZWPRCLDS-UHFFFAOYSA-N
XLogP5.02
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-4-(4-cyanophenyl)-N-ethylpyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-4-(4-cyanophenyl)-N-ethylpyrimidine-5-carboxamide (CID 59421197) is 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-4-(4-cyanophenyl)-N-ethylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-4-(4-cyanophenyl)-N-ethylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-4-(4-cyanophenyl)-N-ethylpyrimidine-5-carboxamide is CCN(Cc1ccccc1)C(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccc(C#N)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-4-(4-cyanophenyl)-N-ethylpyrimidine-5-carboxamide?
The InChIKey is FNLTUZZWPRCLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O3/c1-2-34(18-21-6-4-3-5-7-21)28(35)24-17-32-29(33-27(24)23-11-8-20(15-30)9-12-23)31-16-22-10-13-25-26(14-22)37-19-36-25/h3-14,17H,2,16,18-19H2,1H3,(H,31,32,33).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-4-(4-cyanophenyl)-N-ethylpyrimidine-5-carboxamide?
2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-4-(4-cyanophenyl)-N-ethylpyrimidine-5-carboxamide has a molecular weight of 491.55 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-4-(4-cyanophenyl)-N-ethylpyrimidine-5-carboxamide is sourced from PubChem (CID 59421197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).