N-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide

C25H27N5O3 — CID 42673393

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide
SMILESCCN1CCN(c2nc(-c3ccccc3)ncc2C(=O)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H27N5O3/c1-2-29-10-12-30(13-11-29)24-20(16-26-23(28-24)19-6-4-3-5-7-19)25(31)27-15-18-8-9-21-22(14-18)33-17-32-21/h3-9,14,16H,2,10-13,15,17H2,1H3,(H,27,31)
InChIKeyVAFMYDJEDHMVFS-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.94
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide (PubChem CID 42673393) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide
PubChem CID42673393
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide
SMILESCCN1CCN(c2nc(-c3ccccc3)ncc2C(=O)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H27N5O3/c1-2-29-10-12-30(13-11-29)24-20(16-26-23(28-24)19-6-4-3-5-7-19)25(31)27-15-18-8-9-21-22(14-18)33-17-32-21/h3-9,14,16H,2,10-13,15,17H2,1H3,(H,27,31)
InChIKeyVAFMYDJEDHMVFS-UHFFFAOYSA-N
XLogP2.94
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide 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

N-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxamide
CID 51069963
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 42674257
N-tert-butyl-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide
CID 46111457
N-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethylphenoxy)-2-phenylpyrimidine-5-carboxamide
CID 42670188
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide
CID 109326024
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylpiperazine-1-carbonyl)pyridine-3-carboxamide
CID 109104549
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 50764346
N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-4-ylpyrimidine-5-carboxamide
CID 72901757
4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
CID 42822200
4-(4-ethylpiperazin-1-yl)-N-(2-methoxyethyl)-2-(4-methoxyphenyl)pyrimidine-5-carboxamide
CID 42671014
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-phenyl-1,3-oxazol-2-yl)benzamide
CID 9452573
N-(1,3-benzodioxol-5-ylmethyl)-2-phenylquinoline-4-carboxamide
CID 1345651

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide (CID 42673393) is N-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide is CCN1CCN(c2nc(-c3ccccc3)ncc2C(=O)NCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide?
The InChIKey is VAFMYDJEDHMVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-2-29-10-12-30(13-11-29)24-20(16-26-23(28-24)19-6-4-3-5-7-19)25(31)27-15-18-8-9-21-22(14-18)33-17-32-21/h3-9,14,16H,2,10-13,15,17H2,1H3,(H,27,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 42673393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).