2-(1,3-benzodioxol-5-ylamino)-N-(2,6-dimethylphenyl)-6-methylpyrimidine-4-carboxamide

C21H20N4O3 — CID 109336071

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-(2,6-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2c(C)cccc2C)nc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C21H20N4O3/c1-12-5-4-6-13(2)19(12)25-20(26)16-9-14(3)22-21(24-16)23-15-7-8-17-18(10-15)28-11-27-17/h4-10H,11H2,1-3H3,(H,25,26)(H,22,23,24)
InChIKeyZNLVJYJUDUKKOH-UHFFFAOYSA-N
MW376.42 g/mol
LogP4.13
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylamino)-N-(2,6-dimethylphenyl)-6-methylpyrimidine-4-carboxamide

2-(1,3-benzodioxol-5-ylamino)-N-(2,6-dimethylphenyl)-6-methylpyrimidine-4-carboxamide (PubChem CID 109336071) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-(2,6-dimethylphenyl)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-(2,6-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
PubChem CID109336071
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-(2,6-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2c(C)cccc2C)nc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C21H20N4O3/c1-12-5-4-6-13(2)19(12)25-20(26)16-9-14(3)22-21(24-16)23-15-7-8-17-18(10-15)28-11-27-17/h4-10H,11H2,1-3H3,(H,25,26)(H,22,23,24)
InChIKeyZNLVJYJUDUKKOH-UHFFFAOYSA-N
XLogP4.13
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,6-dimethylanilino)-6-methylpyrimidine-4-carboxamide
CID 109336027
2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109337292
2-(1,3-benzodioxol-5-ylamino)-6-methyl-N-pentylpyrimidine-4-carboxamide
CID 109333500
2-(4-cyanoanilino)-N-(2,6-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109336078
2-(1,3-benzodioxol-5-ylamino)-N,N-diethyl-6-methylpyrimidine-4-carboxamide
CID 109332418
2-(1,3-benzodioxol-5-ylamino)-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109330787
N-(1,3-benzodioxol-5-yl)-6-methyl-2-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109327655
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide
CID 109329461
2-(4-acetylanilino)-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109336478
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-difluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109329421
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methyl-N-propylpyrimidine-4-carboxamide
CID 109319223
4-(1,3-benzodioxol-5-ylamino)-N-(2-methyl-6-propan-2-ylphenyl)pyridine-2-carboxamide
CID 109220544

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(2,6-dimethylphenyl)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(2,6-dimethylphenyl)-6-methylpyrimidine-4-carboxamide (CID 109336071) is 2-(1,3-benzodioxol-5-ylamino)-N-(2,6-dimethylphenyl)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-(2,6-dimethylphenyl)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-(2,6-dimethylphenyl)-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)Nc2c(C)cccc2C)nc(Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-(2,6-dimethylphenyl)-6-methylpyrimidine-4-carboxamide?
The InChIKey is ZNLVJYJUDUKKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-12-5-4-6-13(2)19(12)25-20(26)16-9-14(3)22-21(24-16)23-15-7-8-17-18(10-15)28-11-27-17/h4-10H,11H2,1-3H3,(H,25,26)(H,22,23,24).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-(2,6-dimethylphenyl)-6-methylpyrimidine-4-carboxamide?
2-(1,3-benzodioxol-5-ylamino)-N-(2,6-dimethylphenyl)-6-methylpyrimidine-4-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-N-(2,6-dimethylphenyl)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109336071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).