2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-ethyl-4-(2-fluorophenyl)pyrimidine-5-carboxamide

C28H25FN4O3 — CID 59421327

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-ethyl-4-(2-fluorophenyl)pyrimidine-5-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccccc1F
InChIInChI=1S/C28H25FN4O3/c1-2-33(17-19-8-4-3-5-9-19)27(34)22-16-31-28(32-26(22)21-10-6-7-11-23(21)29)30-15-20-12-13-24-25(14-20)36-18-35-24/h3-14,16H,2,15,17-18H2,1H3,(H,30,31,32)
InChIKeyDTDAAUPDOARRKF-UHFFFAOYSA-N
MW484.53 g/mol
LogP5.29
Rot. Bonds8

About 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-ethyl-4-(2-fluorophenyl)pyrimidine-5-carboxamide

2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-ethyl-4-(2-fluorophenyl)pyrimidine-5-carboxamide (PubChem CID 59421327) has the molecular formula C28H25FN4O3 and a molecular weight of 484.53 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-ethyl-4-(2-fluorophenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-ethyl-4-(2-fluorophenyl)pyrimidine-5-carboxamide
PubChem CID59421327
Molecular FormulaC28H25FN4O3
Molecular Weight484.53 g/mol
Exact Mass484.19
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-ethyl-4-(2-fluorophenyl)pyrimidine-5-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccccc1F
InChIInChI=1S/C28H25FN4O3/c1-2-33(17-19-8-4-3-5-9-19)27(34)22-16-31-28(32-26(22)21-10-6-7-11-23(21)29)30-15-20-12-13-24-25(14-20)36-18-35-24/h3-14,16H,2,15,17-18H2,1H3,(H,30,31,32)
InChIKeyDTDAAUPDOARRKF-UHFFFAOYSA-N
XLogP5.29
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.53
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-aminophenyl)-2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-ethylpyrimidine-5-carboxamide
CID 89039428
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
CID 25218706
2-(1,3-benzodioxol-5-ylmethylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 91905879
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 55414588
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea
CID 24612399
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)-4-methylpyrimidine-5-carbonyl]amino]acetate
CID 20959790
N-benzyl-2-(3-carbamoylpiperidin-1-yl)-N-ethyl-4-(2-fluorophenyl)pyrimidine-5-carboxamide;molecular hydrogen
CID 158632897
benzyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 70700680
2-[acetyl(benzyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113161193
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 55533166

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-ethyl-4-(2-fluorophenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-ethyl-4-(2-fluorophenyl)pyrimidine-5-carboxamide (CID 59421327) is 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-ethyl-4-(2-fluorophenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-ethyl-4-(2-fluorophenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-ethyl-4-(2-fluorophenyl)pyrimidine-5-carboxamide is CCN(Cc1ccccc1)C(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccccc1F.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-ethyl-4-(2-fluorophenyl)pyrimidine-5-carboxamide?
The InChIKey is DTDAAUPDOARRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O3/c1-2-33(17-19-8-4-3-5-9-19)27(34)22-16-31-28(32-26(22)21-10-6-7-11-23(21)29)30-15-20-12-13-24-25(14-20)36-18-35-24/h3-14,16H,2,15,17-18H2,1H3,(H,30,31,32).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-ethyl-4-(2-fluorophenyl)pyrimidine-5-carboxamide?
2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-ethyl-4-(2-fluorophenyl)pyrimidine-5-carboxamide has a molecular weight of 484.53 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-ethyl-4-(2-fluorophenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 59421327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).