6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-cyanophenyl)pyrimidine-4-carboxamide

C20H15N5O3 — CID 109349305

IUPAC6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-cyanophenyl)pyrimidine-4-carboxamide
SMILESN#Cc1ccc(NC(=O)c2cc(NCc3ccc4c(c3)OCO4)ncn2)cc1
InChIInChI=1S/C20H15N5O3/c21-9-13-1-4-15(5-2-13)25-20(26)16-8-19(24-11-23-16)22-10-14-3-6-17-18(7-14)28-12-27-17/h1-8,11H,10,12H2,(H,25,26)(H,22,23,24)
InChIKeyZNRBTLUCDFMVKJ-UHFFFAOYSA-N
MW373.37 g/mol
LogP2.94
Rot. Bonds5

About 6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-cyanophenyl)pyrimidine-4-carboxamide

6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-cyanophenyl)pyrimidine-4-carboxamide (PubChem CID 109349305) has the molecular formula C20H15N5O3 and a molecular weight of 373.37 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-cyanophenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-cyanophenyl)pyrimidine-4-carboxamide
PubChem CID109349305
Molecular FormulaC20H15N5O3
Molecular Weight373.37 g/mol
Exact Mass373.12
IUPAC Name6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-cyanophenyl)pyrimidine-4-carboxamide
SMILESN#Cc1ccc(NC(=O)c2cc(NCc3ccc4c(c3)OCO4)ncn2)cc1
InChIInChI=1S/C20H15N5O3/c21-9-13-1-4-15(5-2-13)25-20(26)16-8-19(24-11-23-16)22-10-14-3-6-17-18(7-14)28-12-27-17/h1-8,11H,10,12H2,(H,25,26)(H,22,23,24)
InChIKeyZNRBTLUCDFMVKJ-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(1,3-benzodioxol-5-ylmethylamino)-N-(3-cyanophenyl)pyrimidine-4-carboxamide
CID 109349304
2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-cyanophenyl)pyridine-4-carboxamide
CID 109171488
N-(4-cyanophenyl)-6-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109347135
6-(1,3-benzodioxol-5-ylmethylamino)-N-(2-methoxyphenyl)pyrimidine-4-carboxamide
CID 109349289
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide
CID 109348354
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-cyanophenyl)oxamide
CID 108508533
6-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide
CID 109349300
6-(1,3-benzodioxol-5-ylmethylamino)-N-pentylpyrimidine-4-carboxamide
CID 109349254
6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109370519
6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109349139
N-(4-cyanophenyl)-6-(3-methoxypropylamino)pyrimidine-4-carboxamide
CID 109343279
6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-methoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 109370528

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-cyanophenyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-cyanophenyl)pyrimidine-4-carboxamide (CID 109349305) is 6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-cyanophenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-cyanophenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-cyanophenyl)pyrimidine-4-carboxamide is N#Cc1ccc(NC(=O)c2cc(NCc3ccc4c(c3)OCO4)ncn2)cc1.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-cyanophenyl)pyrimidine-4-carboxamide?
The InChIKey is ZNRBTLUCDFMVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3/c21-9-13-1-4-15(5-2-13)25-20(26)16-8-19(24-11-23-16)22-10-14-3-6-17-18(7-14)28-12-27-17/h1-8,11H,10,12H2,(H,25,26)(H,22,23,24).
What are the key properties of 6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-cyanophenyl)pyrimidine-4-carboxamide?
6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-cyanophenyl)pyrimidine-4-carboxamide has a molecular weight of 373.37 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-cyanophenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109349305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).