N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide

C21H20N4O3 — CID 109256217

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
SMILESCc1ccc(CNc2ncc(C(=O)NCc3ccc4c(c3)OCO4)cn2)cc1
InChIInChI=1S/C21H20N4O3/c1-14-2-4-15(5-3-14)9-23-21-24-11-17(12-25-21)20(26)22-10-16-6-7-18-19(8-16)28-13-27-18/h2-8,11-12H,9-10,13H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyDTXMBLOXKQDIDC-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.06
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide (PubChem CID 109256217) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
PubChem CID109256217
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
SMILESCc1ccc(CNc2ncc(C(=O)NCc3ccc4c(c3)OCO4)cn2)cc1
InChIInChI=1S/C21H20N4O3/c1-14-2-4-15(5-3-14)9-23-21-24-11-17(12-25-21)20(26)22-10-16-6-7-18-19(8-16)28-13-27-18/h2-8,11-12H,9-10,13H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyDTXMBLOXKQDIDC-UHFFFAOYSA-N
XLogP3.06
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide
CID 109251873
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyridine-4-carboxamide
CID 109169974
N-(1,3-benzodioxol-5-ylmethyl)-2-(pentylamino)pyrimidine-5-carboxamide
CID 109258193
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109258278
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide
CID 72924871
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109256322
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,3-dimethylphenyl)pyrimidine-5-carboxamide
CID 109258283
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-morpholin-4-ylethylamino)pyrimidine-5-carboxamide
CID 109253190
6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-methylphenyl)methyl]pyridazine-3-carboxamide
CID 109118589
2-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-2,5-dicarboxamide
CID 1294350
N-(1,3-benzodioxol-5-ylmethyl)-2-(dipropylamino)pyrimidine-5-carboxamide
CID 109258197
N-(1,3-benzodioxol-5-ylmethyl)-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 9327338

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide (CID 109256217) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide is Cc1ccc(CNc2ncc(C(=O)NCc3ccc4c(c3)OCO4)cn2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide?
The InChIKey is DTXMBLOXKQDIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-14-2-4-15(5-3-14)9-23-21-24-11-17(12-25-21)20(26)22-10-16-6-7-18-19(8-16)28-13-27-18/h2-8,11-12H,9-10,13H2,1H3,(H,22,26)(H,23,24,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 109256217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).