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

C18H21N5O3 — CID 109302498

IUPACN-(1,3-benzodioxol-5-yl)-2-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide
SMILESCCN1CCN(c2nccc(C(=O)Nc3ccc4c(c3)OCO4)n2)CC1
InChIInChI=1S/C18H21N5O3/c1-2-22-7-9-23(10-8-22)18-19-6-5-14(21-18)17(24)20-13-3-4-15-16(11-13)26-12-25-15/h3-6,11H,2,7-10,12H2,1H3,(H,20,24)
InChIKeyGGJNCOQPWFPFKH-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.60
Rot. Bonds4

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

N-(1,3-benzodioxol-5-yl)-2-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide (PubChem CID 109302498) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide
PubChem CID109302498
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide
SMILESCCN1CCN(c2nccc(C(=O)Nc3ccc4c(c3)OCO4)n2)CC1
InChIInChI=1S/C18H21N5O3/c1-2-22-7-9-23(10-8-22)18-19-6-5-14(21-18)17(24)20-13-3-4-15-16(11-13)26-12-25-15/h3-6,11H,2,7-10,12H2,1H3,(H,20,24)
InChIKeyGGJNCOQPWFPFKH-UHFFFAOYSA-N
XLogP1.60
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 109300487
2-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109302434
N-(1,3-benzodioxol-5-yl)-6-(4-ethylpiperazin-1-yl)pyridazine-3-carboxamide
CID 109116596
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109302803
N-(2,6-dimethylphenyl)-2-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109302442
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine
CID 112888389
N-[4-(4-ethylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 1090054
N-[2-(dimethylamino)ethyl]-2-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109301231
N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)pyrimidine-4-carboxamide
CID 109306598
N-(3-chloro-2-methylphenyl)-2-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109302460
N-(1,3-benzodioxol-5-ylmethyl)-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109298249
2-(diethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide
CID 109310790

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide (CID 109302498) is N-(1,3-benzodioxol-5-yl)-2-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide is CCN1CCN(c2nccc(C(=O)Nc3ccc4c(c3)OCO4)n2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide?
The InChIKey is GGJNCOQPWFPFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-2-22-7-9-23(10-8-22)18-19-6-5-14(21-18)17(24)20-13-3-4-15-16(11-13)26-12-25-15/h3-6,11H,2,7-10,12H2,1H3,(H,20,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-2-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide has a molecular weight of 355.40 g/mol, XLogP of 1.60, 4 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-yl)-2-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109302498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).