N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide

C18H19N5O4 — CID 109302803

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
SMILESO=CN1CCN(c2nccc(C(=O)Nc3ccc4c(c3)OCCO4)n2)CC1
InChIInChI=1S/C18H19N5O4/c24-12-22-5-7-23(8-6-22)18-19-4-3-14(21-18)17(25)20-13-1-2-15-16(11-13)27-10-9-26-15/h1-4,11-12H,5-10H2,(H,20,25)
InChIKeyLEGFKIUTMOICPJ-UHFFFAOYSA-N
MW369.38 g/mol
LogP0.78
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide (PubChem CID 109302803) has the molecular formula C18H19N5O4 and a molecular weight of 369.38 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
PubChem CID109302803
Molecular FormulaC18H19N5O4
Molecular Weight369.38 g/mol
Exact Mass369.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
SMILESO=CN1CCN(c2nccc(C(=O)Nc3ccc4c(c3)OCCO4)n2)CC1
InChIInChI=1S/C18H19N5O4/c24-12-22-5-7-23(8-6-22)18-19-4-3-14(21-18)17(25)20-13-1-2-15-16(11-13)27-10-9-26-15/h1-4,11-12H,5-10H2,(H,20,25)
InChIKeyLEGFKIUTMOICPJ-UHFFFAOYSA-N
XLogP0.78
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 50.78
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-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 109300487
N-[4-(dimethylamino)phenyl]-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109302794
N-(1,3-benzodioxol-5-yl)-2-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109302498
N-(2,6-dichlorophenyl)-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109302813
N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 109300438
2-(diethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide
CID 109310790
2-(4-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide
CID 109316960
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 66504338
N-(3,5-dimethylphenyl)-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 109300420
2-(azepan-1-yl)-N-(3,4-dichlorophenyl)pyrimidine-4-carboxamide
CID 109313267
N-(4-tert-butylphenyl)-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 109300433
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307572

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide (CID 109302803) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide is O=CN1CCN(c2nccc(C(=O)Nc3ccc4c(c3)OCCO4)n2)CC1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide?
The InChIKey is LEGFKIUTMOICPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4/c24-12-22-5-7-23(8-6-22)18-19-4-3-14(21-18)17(25)20-13-1-2-15-16(11-13)27-10-9-26-15/h1-4,11-12H,5-10H2,(H,20,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide has a molecular weight of 369.38 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109302803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).