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

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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).