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

C18H15N5O3 — CID 109258640

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESO=C(NCc1ccccn1)c1cnc(Nc2ccc3c(c2)OCO3)nc1
InChIInChI=1S/C18H15N5O3/c24-17(20-10-14-3-1-2-6-19-14)12-8-21-18(22-9-12)23-13-4-5-15-16(7-13)26-11-25-15/h1-9H,10-11H2,(H,20,24)(H,21,22,23)
InChIKeyYIKBULAAOIREPL-UHFFFAOYSA-N
MW349.35 g/mol
LogP2.27
Rot. Bonds5

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

2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 109258640) 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-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
PubChem CID109258640
Molecular FormulaC18H15N5O3
Molecular Weight349.35 g/mol
Exact Mass349.12
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESO=C(NCc1ccccn1)c1cnc(Nc2ccc3c(c2)OCO3)nc1
InChIInChI=1S/C18H15N5O3/c24-17(20-10-14-3-1-2-6-19-14)12-8-21-18(22-9-12)23-13-4-5-15-16(7-13)26-11-25-15/h1-9H,10-11H2,(H,20,24)(H,21,22,23)
InChIKeyYIKBULAAOIREPL-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-benzylpyrimidine-5-carboxamide
CID 109255345
2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
CID 109307141
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109047453
2-(1,3-benzodioxol-5-ylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 109248596
2-(3,5-dichloroanilino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
CID 109258652
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)pyrimidine-5-carboxamide
CID 109258237
2-(4-ethylanilino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
CID 109258580
2-anilino-N-(1,3-benzodioxol-5-yl)pyrimidine-5-carboxamide
CID 109265250
N-(pyridin-2-ylmethyl)-3-(pyrimidin-2-ylamino)benzamide
CID 31860864
2-(3-acetylanilino)-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-5-carboxamide
CID 109258234
2-(1,3-benzodioxol-5-ylamino)-N-(2-chlorophenyl)pyrimidine-5-carboxamide
CID 109268628
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(pyridin-2-ylmethyl)pyridine-2,4-dicarboxamide
CID 109086966

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide (CID 109258640) is 2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide is O=C(NCc1ccccn1)c1cnc(Nc2ccc3c(c2)OCO3)nc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is YIKBULAAOIREPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3/c24-17(20-10-14-3-1-2-6-19-14)12-8-21-18(22-9-12)23-13-4-5-15-16(7-13)26-11-25-15/h1-9H,10-11H2,(H,20,24)(H,21,22,23).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide?
2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-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-5-carboxamide is sourced from PubChem (CID 109258640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).