2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-difluorophenyl)-6-methylpyrimidine-4-carboxamide

C20H16F2N4O3 — CID 109329421

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-difluorophenyl)-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2c(F)cccc2F)nc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H16F2N4O3/c1-11-7-15(19(27)26-18-13(21)3-2-4-14(18)22)25-20(24-11)23-9-12-5-6-16-17(8-12)29-10-28-16/h2-8H,9-10H2,1H3,(H,26,27)(H,23,24,25)
InChIKeySSZOROSGTFTXHB-UHFFFAOYSA-N
MW398.37 g/mol
LogP3.66
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-difluorophenyl)-6-methylpyrimidine-4-carboxamide

2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-difluorophenyl)-6-methylpyrimidine-4-carboxamide (PubChem CID 109329421) has the molecular formula C20H16F2N4O3 and a molecular weight of 398.37 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-difluorophenyl)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-difluorophenyl)-6-methylpyrimidine-4-carboxamide
PubChem CID109329421
Molecular FormulaC20H16F2N4O3
Molecular Weight398.37 g/mol
Exact Mass398.12
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-difluorophenyl)-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2c(F)cccc2F)nc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H16F2N4O3/c1-11-7-15(19(27)26-18-13(21)3-2-4-14(18)22)25-20(24-11)23-9-12-5-6-16-17(8-12)29-10-28-16/h2-8H,9-10H2,1H3,(H,26,27)(H,23,24,25)
InChIKeySSZOROSGTFTXHB-UHFFFAOYSA-N
XLogP3.66
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylamino]-6-methylpyrimidine-4-carboxamide
CID 109328424
2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-6-methylpyrimidine-4-carboxamide
CID 109327217
N-(1,3-benzodioxol-5-yl)-6-methyl-2-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109327655
[2-(1,3-benzodioxol-5-ylmethylamino)-6-methylpyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109324376
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-difluorophenyl)acetamide
CID 108998808
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide
CID 109329461
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109329427
6-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-dimethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109370516
N-(2,6-difluorophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide
CID 109325553
2-(1,3-benzodioxol-5-ylamino)-N-(2,6-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109336071
N-(2-ethyl-6-methylphenyl)-2-[(2-fluorophenyl)methylamino]-6-methylpyrimidine-4-carboxamide
CID 109328470
N-(2,6-difluorophenyl)-6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidine-4-carboxamide
CID 109325294

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-difluorophenyl)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-difluorophenyl)-6-methylpyrimidine-4-carboxamide (CID 109329421) is 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-difluorophenyl)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-difluorophenyl)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-difluorophenyl)-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)Nc2c(F)cccc2F)nc(NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-difluorophenyl)-6-methylpyrimidine-4-carboxamide?
The InChIKey is SSZOROSGTFTXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O3/c1-11-7-15(19(27)26-18-13(21)3-2-4-14(18)22)25-20(24-11)23-9-12-5-6-16-17(8-12)29-10-28-16/h2-8H,9-10H2,1H3,(H,26,27)(H,23,24,25).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-difluorophenyl)-6-methylpyrimidine-4-carboxamide?
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-difluorophenyl)-6-methylpyrimidine-4-carboxamide has a molecular weight of 398.37 g/mol, XLogP of 3.66, 5 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-ylmethylamino)-N-(2,6-difluorophenyl)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109329421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).