4-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-dicarboxamide

C20H15F2N5O4 — CID 10071167

IUPAC4-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-dicarboxamide
SMILESO=C(NCc1ccncc1)c1cc(C(=O)NCc2ccc3c(c2)OC(F)(F)O3)ncn1
InChIInChI=1S/C20H15F2N5O4/c21-20(22)30-16-2-1-13(7-17(16)31-20)10-25-19(29)15-8-14(26-11-27-15)18(28)24-9-12-3-5-23-6-4-12/h1-8,11H,9-10H2,(H,24,28)(H,25,29)
InChIKeyTXMKWYIEPQAHCD-UHFFFAOYSA-N
MW427.37 g/mol
LogP2.05
Rot. Bonds6

About 4-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-dicarboxamide

4-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-dicarboxamide (PubChem CID 10071167) has the molecular formula C20H15F2N5O4 and a molecular weight of 427.37 g/mol. Its IUPAC name is 4-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-dicarboxamide
PubChem CID10071167
Molecular FormulaC20H15F2N5O4
Molecular Weight427.37 g/mol
Exact Mass427.11
IUPAC Name4-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-dicarboxamide
SMILESO=C(NCc1ccncc1)c1cc(C(=O)NCc2ccc3c(c2)OC(F)(F)O3)ncn1
InChIInChI=1S/C20H15F2N5O4/c21-20(22)30-16-2-1-13(7-17(16)31-20)10-25-19(29)15-8-14(26-11-27-15)18(28)24-9-12-3-5-23-6-4-12/h1-8,11H,9-10H2,(H,24,28)(H,25,29)
InChIKeyTXMKWYIEPQAHCD-UHFFFAOYSA-N
XLogP2.05
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-dicarboxamide with MolForge

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Related Compounds

N-(pyridin-4-ylmethyl)-6-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109350132
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 10224224
methyl [6-(pyridin-4-ylmethylcarbamoyl)pyrimidin-4-yl] carbonate
CID 69159261
N-(1,3-benzodioxol-5-ylmethyl)-4-(pyridin-4-ylmethylamino)pyridine-2-carboxamide
CID 109212344
4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[(4-morpholin-4-ylphenyl)methyl]pyridine-2-carboxamide
CID 59848967
6-(propylamino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
CID 109338279
N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,2-dimethylpyrrole-3-carboxamide
CID 136549414
6-(N-methylanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
CID 109350320
6-(3,4-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
CID 67218717
4-chloro-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide
CID 43088257
6-[(2-fluorophenyl)methylamino]-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
CID 109348017
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 20824244

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-dicarboxamide (CID 10071167) is 4-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-dicarboxamide is O=C(NCc1ccncc1)c1cc(C(=O)NCc2ccc3c(c2)OC(F)(F)O3)ncn1.
What is the InChIKey of 4-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-dicarboxamide?
The InChIKey is TXMKWYIEPQAHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O4/c21-20(22)30-16-2-1-13(7-17(16)31-20)10-25-19(29)15-8-14(26-11-27-15)18(28)24-9-12-3-5-23-6-4-12/h1-8,11H,9-10H2,(H,24,28)(H,25,29).
What are the key properties of 4-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-dicarboxamide?
4-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-dicarboxamide has a molecular weight of 427.37 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 10071167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).