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

C18H14N4O3 — CID 72901757

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-4-ylpyrimidine-5-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cnc(-c2ccncc2)nc1
InChIInChI=1S/C18H14N4O3/c23-18(22-8-12-1-2-15-16(7-12)25-11-24-15)14-9-20-17(21-10-14)13-3-5-19-6-4-13/h1-7,9-10H,8,11H2,(H,22,23)
InChIKeyAYGOOUUUHOLESG-UHFFFAOYSA-N
MW334.34 g/mol
LogP2.20
Rot. Bonds4

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

N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-4-ylpyrimidine-5-carboxamide (PubChem CID 72901757) has the molecular formula C18H14N4O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-4-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-4-ylpyrimidine-5-carboxamide
PubChem CID72901757
Molecular FormulaC18H14N4O3
Molecular Weight334.34 g/mol
Exact Mass334.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-4-ylpyrimidine-5-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cnc(-c2ccncc2)nc1
InChIInChI=1S/C18H14N4O3/c23-18(22-8-12-1-2-15-16(7-12)25-11-24-15)14-9-20-17(21-10-14)13-3-5-19-6-4-13/h1-7,9-10H,8,11H2,(H,22,23)
InChIKeyAYGOOUUUHOLESG-UHFFFAOYSA-N
XLogP2.20
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022
3-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-3,5-dicarboxamide
CID 69355147
2-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-2,5-dicarboxamide
CID 1294350
2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-4-ylmethyl)pyridine-4-carboxamide
CID 109171426
N-(1,3-benzodioxol-5-ylmethyl)-2-(dipropylamino)pyrimidine-5-carboxamide
CID 109258197
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109256217
N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-pyridin-4-ylpyrimidine-5-carboxamide
CID 74237063
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
N-(1,3-benzodioxol-5-ylmethyl)-4-(pyridin-4-ylmethylamino)pyridine-2-carboxamide
CID 109212344
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide
CID 109251873
N-(1,3-benzodioxol-5-ylmethyl)-2-(pentylamino)pyrimidine-5-carboxamide
CID 109258193
N-[(3-phenylphenyl)methyl]-2-pyridin-4-ylpyrimidine-5-carboxamide
CID 72848910

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-4-ylpyrimidine-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-4-ylpyrimidine-5-carboxamide (CID 72901757) is N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-4-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-4-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-4-ylpyrimidine-5-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cnc(-c2ccncc2)nc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-4-ylpyrimidine-5-carboxamide?
The InChIKey is AYGOOUUUHOLESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3/c23-18(22-8-12-1-2-15-16(7-12)25-11-24-15)14-9-20-17(21-10-14)13-3-5-19-6-4-13/h1-7,9-10H,8,11H2,(H,22,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-4-ylpyrimidine-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-4-ylpyrimidine-5-carboxamide has a molecular weight of 334.34 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-4-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 72901757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).