N-(1,3-benzodioxol-5-yl)-2-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide

C17H21N5O3 — CID 109301826

IUPACN-(1,3-benzodioxol-5-yl)-2-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide
SMILESCN(C)CCCNc1nccc(C(=O)Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H21N5O3/c1-22(2)9-3-7-18-17-19-8-6-13(21-17)16(23)20-12-4-5-14-15(10-12)25-11-24-14/h4-6,8,10H,3,7,9,11H2,1-2H3,(H,20,23)(H,18,19,21)
InChIKeyGBTHXRUCWJRRCP-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.82
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-2-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-2-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide (PubChem CID 109301826) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide
PubChem CID109301826
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide
SMILESCN(C)CCCNc1nccc(C(=O)Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H21N5O3/c1-22(2)9-3-7-18-17-19-8-6-13(21-17)16(23)20-12-4-5-14-15(10-12)25-11-24-14/h4-6,8,10H,3,7,9,11H2,1-2H3,(H,20,23)(H,18,19,21)
InChIKeyGBTHXRUCWJRRCP-UHFFFAOYSA-N
XLogP1.82
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)pyrimidine-4-carboxamide
CID 109306598
N-(3,4-dimethoxyphenyl)-2-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide
CID 109301799
N-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307571
N-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109304554
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethylamino)pyrimidine-4-carboxamide
CID 109299759
methyl 4-[[2-[3-(dimethylamino)propylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109301809
N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethylanilino)pyrimidine-4-carboxamide
CID 109315158
2-[3-(dimethylamino)propylamino]-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4-carboxamide
CID 109301852
N-cyclopropyl-2-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide
CID 109295730
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307572
N-(1,3-benzodioxol-5-yl)-5-[2-(dimethylamino)ethylamino]pyrazine-2-carboxamide
CID 109277429
2-(1,3-benzodioxol-5-ylamino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109316677

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide (CID 109301826) is N-(1,3-benzodioxol-5-yl)-2-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide is CN(C)CCCNc1nccc(C(=O)Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide?
The InChIKey is GBTHXRUCWJRRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-22(2)9-3-7-18-17-19-8-6-13(21-17)16(23)20-12-4-5-14-15(10-12)25-11-24-14/h4-6,8,10H,3,7,9,11H2,1-2H3,(H,20,23)(H,18,19,21).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-2-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide has a molecular weight of 343.39 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide is sourced from PubChem (CID 109301826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).