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

C18H19N5O4 — CID 109254466

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide
SMILESO=CN1CCN(c2ncc(C(=O)NCc3ccc4c(c3)OCO4)cn2)CC1
InChIInChI=1S/C18H19N5O4/c24-11-22-3-5-23(6-4-22)18-20-9-14(10-21-18)17(25)19-8-13-1-2-15-16(7-13)27-12-26-15/h1-2,7,9-11H,3-6,8,12H2,(H,19,25)
InChIKeyHMVITBPFWNNFBB-UHFFFAOYSA-N
MW369.38 g/mol
LogP0.41
Rot. Bonds5

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

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide (PubChem CID 109254466) has the molecular formula C18H19N5O4 and a molecular weight of 369.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide
PubChem CID109254466
Molecular FormulaC18H19N5O4
Molecular Weight369.38 g/mol
Exact Mass369.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide
SMILESO=CN1CCN(c2ncc(C(=O)NCc3ccc4c(c3)OCO4)cn2)CC1
InChIInChI=1S/C18H19N5O4/c24-11-22-3-5-23(6-4-22)18-20-9-14(10-21-18)17(25)19-8-13-1-2-15-16(7-13)27-12-26-15/h1-2,7,9-11H,3-6,8,12H2,(H,19,25)
InChIKeyHMVITBPFWNNFBB-UHFFFAOYSA-N
XLogP0.41
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109254461
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-formylpiperazine-1-carbonyl)pyridine-2-carboxamide
CID 109084647
2-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-2,5-dicarboxamide
CID 1294350
N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-4-ylpyrimidine-5-carboxamide
CID 72901757
3-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-3,5-dicarboxamide
CID 69355147
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-morpholin-4-ylethylamino)pyrimidine-5-carboxamide
CID 109253190
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109256217
N-(1,3-benzodioxol-5-ylmethyl)-2-(dipropylamino)pyrimidine-5-carboxamide
CID 109258197
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluoroanilino)pyrimidine-5-carboxamide
CID 109258219
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
N-(1,3-benzodioxol-5-ylmethyl)-2-(pentylamino)pyrimidine-5-carboxamide
CID 109258193

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide (CID 109254466) is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide is O=CN1CCN(c2ncc(C(=O)NCc3ccc4c(c3)OCO4)cn2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide?
The InChIKey is HMVITBPFWNNFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4/c24-11-22-3-5-23(6-4-22)18-20-9-14(10-21-18)17(25)19-8-13-1-2-15-16(7-13)27-12-26-15/h1-2,7,9-11H,3-6,8,12H2,(H,19,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide has a molecular weight of 369.38 g/mol, XLogP of 0.41, 5 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)-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109254466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).