N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide

C20H17FN4O3 — CID 109329461

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCc2ccc3c(c2)OCO3)nc(Nc2cccc(F)c2)n1
InChIInChI=1S/C20H17FN4O3/c1-12-7-16(25-20(23-12)24-15-4-2-3-14(21)9-15)19(26)22-10-13-5-6-17-18(8-13)28-11-27-17/h2-9H,10-11H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyHRYCHGFRHTXKET-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.33
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide (PubChem CID 109329461) has the molecular formula C20H17FN4O3 and a molecular weight of 380.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide
PubChem CID109329461
Molecular FormulaC20H17FN4O3
Molecular Weight380.38 g/mol
Exact Mass380.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCc2ccc3c(c2)OCO3)nc(Nc2cccc(F)c2)n1
InChIInChI=1S/C20H17FN4O3/c1-12-7-16(25-20(23-12)24-15-4-2-3-14(21)9-15)19(26)22-10-13-5-6-17-18(8-13)28-11-27-17/h2-9H,10-11H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyHRYCHGFRHTXKET-UHFFFAOYSA-N
XLogP3.33
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-fluoroanilino)-6-methyl-N-[(3-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109327761
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylamino]-6-methylpyrimidine-4-carboxamide
CID 109328424
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)pyrimidine-5-carboxamide
CID 109258237
2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-6-methylpyrimidine-4-carboxamide
CID 109327217
2-(1,3-benzodioxol-5-ylamino)-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109330787
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109329427
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-(1-phenylethylamino)pyrimidine-4-carboxamide
CID 109327998
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-difluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109329421
2-(1,3-benzodioxol-5-ylamino)-6-methyl-N-pentylpyrimidine-4-carboxamide
CID 109333500
2-(1,3-benzodioxol-5-ylamino)-N-(2,6-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109336071
N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluoroanilino)-2-methylpyrimidine-4-carboxamide
CID 109370567
1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)benzene-1,3-dicarboxamide
CID 109054904

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide (CID 109329461) is N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)NCc2ccc3c(c2)OCO3)nc(Nc2cccc(F)c2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide?
The InChIKey is HRYCHGFRHTXKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3/c1-12-7-16(25-20(23-12)24-15-4-2-3-14(21)9-15)19(26)22-10-13-5-6-17-18(8-13)28-11-27-17/h2-9H,10-11H2,1H3,(H,22,26)(H,23,24,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide has a molecular weight of 380.38 g/mol, XLogP of 3.33, 5 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-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109329461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).