2-(1,3-benzodioxol-5-ylamino)-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide

C21H19FN4O3 — CID 109330787

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCCc2ccccc2F)nc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C21H19FN4O3/c1-13-10-17(20(27)23-9-8-14-4-2-3-5-16(14)22)26-21(24-13)25-15-6-7-18-19(11-15)29-12-28-18/h2-7,10-11H,8-9,12H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyJJQYLABNIVXYAW-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.37
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylamino)-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide

2-(1,3-benzodioxol-5-ylamino)-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide (PubChem CID 109330787) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
PubChem CID109330787
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCCc2ccccc2F)nc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C21H19FN4O3/c1-13-10-17(20(27)23-9-8-14-4-2-3-5-16(14)22)26-21(24-13)25-15-6-7-18-19(11-15)29-12-28-18/h2-7,10-11H,8-9,12H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyJJQYLABNIVXYAW-UHFFFAOYSA-N
XLogP3.37
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-ylamino)-6-methyl-N-pentylpyrimidine-4-carboxamide
CID 109333500
N-[2-(2-fluorophenyl)ethyl]-6-methyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide
CID 109330766
2-(3-chloroanilino)-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109330771
2-(3-acetylanilino)-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109330783
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methyl-N-propylpyrimidine-4-carboxamide
CID 109319223
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide
CID 109329461
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylamino]-6-methylpyrimidine-4-carboxamide
CID 109328424
N-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidine-4-carboxamide
CID 109320769
2-(1,3-benzodioxol-5-ylamino)-N,N-diethyl-6-methylpyrimidine-4-carboxamide
CID 109332418
6-(1,3-benzodioxol-5-ylamino)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369733
2-(1,3-benzodioxol-5-ylamino)-N-(2,6-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109336071
2-(3-chloro-4-methylanilino)-N-[(2-fluorophenyl)methyl]-6-methylpyrimidine-4-carboxamide
CID 109328586

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide (CID 109330787) is 2-(1,3-benzodioxol-5-ylamino)-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)NCCc2ccccc2F)nc(Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide?
The InChIKey is JJQYLABNIVXYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-13-10-17(20(27)23-9-8-14-4-2-3-5-16(14)22)26-21(24-13)25-15-6-7-18-19(11-15)29-12-28-18/h2-7,10-11H,8-9,12H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide?
2-(1,3-benzodioxol-5-ylamino)-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide has a molecular weight of 394.41 g/mol, XLogP of 3.37, 6 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-(2-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109330787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).