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

C20H15N5O3 — CID 109258244

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)pyrimidine-5-carboxamide
SMILESN#Cc1ccc(Nc2ncc(C(=O)NCc3ccc4c(c3)OCO4)cn2)cc1
InChIInChI=1S/C20H15N5O3/c21-8-13-1-4-16(5-2-13)25-20-23-10-15(11-24-20)19(26)22-9-14-3-6-17-18(7-14)28-12-27-17/h1-7,10-11H,9,12H2,(H,22,26)(H,23,24,25)
InChIKeyHPYUDJMATFQVNZ-UHFFFAOYSA-N
MW373.37 g/mol
LogP2.75
Rot. Bonds5

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

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)pyrimidine-5-carboxamide (PubChem CID 109258244) has the molecular formula C20H15N5O3 and a molecular weight of 373.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)pyrimidine-5-carboxamide
PubChem CID109258244
Molecular FormulaC20H15N5O3
Molecular Weight373.37 g/mol
Exact Mass373.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)pyrimidine-5-carboxamide
SMILESN#Cc1ccc(Nc2ncc(C(=O)NCc3ccc4c(c3)OCO4)cn2)cc1
InChIInChI=1S/C20H15N5O3/c21-8-13-1-4-16(5-2-13)25-20-23-10-15(11-24-20)19(26)22-9-14-3-6-17-18(7-14)28-12-27-17/h1-7,10-11H,9,12H2,(H,22,26)(H,23,24,25)
InChIKeyHPYUDJMATFQVNZ-UHFFFAOYSA-N
XLogP2.75
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-5-(4-cyanoanilino)pyridine-3-carboxamide
CID 109234637
2-(1,3-benzodioxol-5-ylamino)-N-benzylpyrimidine-5-carboxamide
CID 109255345
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)pyrimidine-5-carboxamide
CID 109258237
2-(3-acetylanilino)-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-5-carboxamide
CID 109258234
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluoroanilino)pyrimidine-5-carboxamide
CID 109258219
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-cyanophenyl)oxamide
CID 108508533
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109256217
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)acetamide
CID 26437492
2-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-2,5-dicarboxamide
CID 1294350
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-2-methylanilino)pyrimidine-5-carboxamide
CID 109258224
N-(1,3-benzodioxol-5-ylmethyl)-6-(2-cyanoanilino)pyridine-3-carboxamide
CID 109157521
N-(1,3-benzodioxol-5-ylmethyl)-2-(pentylamino)pyrimidine-5-carboxamide
CID 109258193

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)pyrimidine-5-carboxamide (CID 109258244) is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)pyrimidine-5-carboxamide is N#Cc1ccc(Nc2ncc(C(=O)NCc3ccc4c(c3)OCO4)cn2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)pyrimidine-5-carboxamide?
The InChIKey is HPYUDJMATFQVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3/c21-8-13-1-4-16(5-2-13)25-20-23-10-15(11-24-20)19(26)22-9-14-3-6-17-18(7-14)28-12-27-17/h1-7,10-11H,9,12H2,(H,22,26)(H,23,24,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)pyrimidine-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)pyrimidine-5-carboxamide has a molecular weight of 373.37 g/mol, XLogP of 2.75, 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-ylmethyl)-2-(4-cyanoanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109258244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).