4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,6-dicarboxamide

C21H17ClN4O4 — CID 10224224

IUPAC4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,6-dicarboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cc(C(=O)NCc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C21H17ClN4O4/c22-15-4-1-13(2-5-15)9-23-20(27)16-8-17(26-11-25-16)21(28)24-10-14-3-6-18-19(7-14)30-12-29-18/h1-8,11H,9-10,12H2,(H,23,27)(H,24,28)
InChIKeyFRBFMFYQANVVQD-UHFFFAOYSA-N
MW424.84 g/mol
LogP2.72
Rot. Bonds6

About 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,6-dicarboxamide

4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 10224224) has the molecular formula C21H17ClN4O4 and a molecular weight of 424.84 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,6-dicarboxamide
PubChem CID10224224
Molecular FormulaC21H17ClN4O4
Molecular Weight424.84 g/mol
Exact Mass424.09
IUPAC Name4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,6-dicarboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cc(C(=O)NCc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C21H17ClN4O4/c22-15-4-1-13(2-5-15)9-23-20(27)16-8-17(26-11-25-16)21(28)24-10-14-3-6-18-19(7-14)30-12-29-18/h1-8,11H,9-10,12H2,(H,23,27)(H,24,28)
InChIKeyFRBFMFYQANVVQD-UHFFFAOYSA-N
XLogP2.72
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.84
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
N-(1,3-benzodioxol-5-ylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109338668
2-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-2,5-dicarboxamide
CID 1294350
N-(1,3-benzodioxol-5-ylmethyl)-6-(cycloheptylamino)pyrimidine-4-carboxamide
CID 109349324
6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109349139
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dichlorobenzamide
CID 673796
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-1-benzofuran-2-carboxamide
CID 9036179
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxamide
CID 110391526
5-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide
CID 110336837
N-[(4-chlorophenyl)methyl]-6-[(4-chlorophenyl)methylamino]pyrimidine-4-carboxamide
CID 109348666
5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-chlorophenyl)methyl]triazole-4-carboxamide
CID 7385957

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,6-dicarboxamide (CID 10224224) is 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,6-dicarboxamide is O=C(NCc1ccc(Cl)cc1)c1cc(C(=O)NCc2ccc3c(c2)OCO3)ncn1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is FRBFMFYQANVVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O4/c22-15-4-1-13(2-5-15)9-23-20(27)16-8-17(26-11-25-16)21(28)24-10-14-3-6-18-19(7-14)30-12-29-18/h1-8,11H,9-10,12H2,(H,23,27)(H,24,28).
What are the key properties of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,6-dicarboxamide?
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 424.84 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 10224224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).