2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide

C18H15N5O3 — CID 109307141

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
SMILESO=C(NCc1ccccn1)c1ccnc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H15N5O3/c24-17(21-10-13-3-1-2-7-19-13)14-6-8-20-18(23-14)22-12-4-5-15-16(9-12)26-11-25-15/h1-9H,10-11H2,(H,21,24)(H,20,22,23)
InChIKeyGULNSJLXOJOIHW-UHFFFAOYSA-N
MW349.35 g/mol
LogP2.27
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide

2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide (PubChem CID 109307141) has the molecular formula C18H15N5O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
PubChem CID109307141
Molecular FormulaC18H15N5O3
Molecular Weight349.35 g/mol
Exact Mass349.12
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
SMILESO=C(NCc1ccccn1)c1ccnc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H15N5O3/c24-17(21-10-13-3-1-2-7-19-13)14-6-8-20-18(23-14)22-12-4-5-15-16(9-12)26-11-25-15/h1-9H,10-11H2,(H,21,24)(H,20,22,23)
InChIKeyGULNSJLXOJOIHW-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
CID 109258640
2-(3-chloro-4-methylanilino)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
CID 109307099
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(furan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109303559
2-(1,3-benzodioxol-5-ylamino)-N-(2-fluorophenyl)pyrimidine-4-carboxamide
CID 109316544
2-(1,3-benzodioxol-5-ylamino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109316677
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(pyridin-2-ylmethyl)pyridine-2,4-dicarboxamide
CID 109086966
N-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethylamino)pyridine-2-carboxamide
CID 109212927
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109047453
N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethylanilino)pyrimidine-4-carboxamide
CID 109315158
6-amino-N-(pyridin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 103542782
2-(2,4-difluoroanilino)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
CID 109307146
2-(1,3-benzodioxol-5-yloxymethyl)-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42835481

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide (CID 109307141) is 2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide is O=C(NCc1ccccn1)c1ccnc(Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide?
The InChIKey is GULNSJLXOJOIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3/c24-17(21-10-13-3-1-2-7-19-13)14-6-8-20-18(23-14)22-12-4-5-15-16(9-12)26-11-25-15/h1-9H,10-11H2,(H,21,24)(H,20,22,23).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide?
2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide has a molecular weight of 349.35 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109307141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).