N-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylpiperazine-1-carboxamide

C16H17N5O3 — CID 971830

IUPACN-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H17N5O3/c22-16(19-12-2-3-13-14(10-12)24-11-23-13)21-8-6-20(7-9-21)15-17-4-1-5-18-15/h1-5,10H,6-9,11H2,(H,19,22)
InChIKeyQAANVVQIUUFXGM-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.56
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylpiperazine-1-carboxamide

N-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylpiperazine-1-carboxamide (PubChem CID 971830) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
PubChem CID971830
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H17N5O3/c22-16(19-12-2-3-13-14(10-12)24-11-23-13)21-8-6-20(7-9-21)15-17-4-1-5-18-15/h1-5,10H,6-9,11H2,(H,19,22)
InChIKeyQAANVVQIUUFXGM-UHFFFAOYSA-N
XLogP1.56
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylpiperazine-1-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

1-(3,4-dimethoxyphenyl)-3-[3-(1H-imidazol-1-yl)propyl]urea
CID 6539194
C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 27
CID 5330213
1-[4-[4-(Dimethylamino)butoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)urea
CID 166631429
N-(4-(3-(4-(pyrimidin-2-yl)piperazin-1-yl)propoxy)phenyl)acetamide (2g)
CID 91937745
1-(1,3-Benzodioxol-5-yl)-3-(3-pyridinylmethyl)urea
CID 971608
N-1,3-benzodioxol-5-yl-N'-(2-pyridinylmethyl)urea
CID 971167
7-(pyridin-2-yl)-N-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 11222699
N4-(pyridin-2-yl)-N2-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 20826919
1-(3,4-Dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea
CID 25015755
3-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione
CID 71457663
US10266549, Example 258
CID 118905869
US10266549, Example 165b
CID 118906004

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylpiperazine-1-carboxamide (CID 971830) is N-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylpiperazine-1-carboxamide is O=C(Nc1ccc2c(c1)OCO2)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The InChIKey is QAANVVQIUUFXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3/c22-16(19-12-2-3-13-14(10-12)24-11-23-13)21-8-6-20(7-9-21)15-17-4-1-5-18-15/h1-5,10H,6-9,11H2,(H,19,22).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylpiperazine-1-carboxamide?
N-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylpiperazine-1-carboxamide has a molecular weight of 327.34 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 971830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).