N-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide

C18H15N5O3 — CID 109307571

IUPACN-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1ccnc(NCc2ccncc2)n1
InChIInChI=1S/C18H15N5O3/c24-17(22-13-1-2-15-16(9-13)26-11-25-15)14-5-8-20-18(23-14)21-10-12-3-6-19-7-4-12/h1-9H,10-11H2,(H,22,24)(H,20,21,23)
InChIKeyUOZQAZHVVBNQLK-UHFFFAOYSA-N
MW349.35 g/mol
LogP2.46
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide (PubChem CID 109307571) has the molecular formula C18H15N5O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
PubChem CID109307571
Molecular FormulaC18H15N5O3
Molecular Weight349.35 g/mol
Exact Mass349.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1ccnc(NCc2ccncc2)n1
InChIInChI=1S/C18H15N5O3/c24-17(22-13-1-2-15-16(9-13)26-11-25-15)14-5-8-20-18(23-14)21-10-12-3-6-19-7-4-12/h1-9H,10-11H2,(H,22,24)(H,20,21,23)
InChIKeyUOZQAZHVVBNQLK-UHFFFAOYSA-N
XLogP2.46
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307572
N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)pyrimidine-4-carboxamide
CID 109306598
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-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxamide
CID 109306424
N-(1,3-benzodioxol-5-yl)-2-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide
CID 109301826
N-(4-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307500
N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethylanilino)pyrimidine-4-carboxamide
CID 109315158
2-(1,3-benzodioxol-5-ylamino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109316677
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethylamino)pyrimidine-4-carboxamide
CID 109299759
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide
CID 109306600
N-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methylamino]pyridine-2-carboxamide
CID 109189807
N-(1,3-benzodioxol-5-yl)-5-[(4-methylphenyl)methylamino]pyridine-2-carboxamide
CID 109188826

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide (CID 109307571) is N-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1ccnc(NCc2ccncc2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide?
The InChIKey is UOZQAZHVVBNQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3/c24-17(22-13-1-2-15-16(9-13)26-11-25-15)14-5-8-20-18(23-14)21-10-12-3-6-19-7-4-12/h1-9H,10-11H2,(H,22,24)(H,20,21,23).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide has a molecular weight of 349.35 g/mol, XLogP of 2.46, 5 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-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109307571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).