6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide

C20H17FN4O3 — CID 112849965

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(Nc2ccc3c(c2)OCCO3)cc(C(=O)Nc2ccc(F)cc2)n1
InChIInChI=1S/C20H17FN4O3/c1-12-22-16(20(26)25-14-4-2-13(21)3-5-14)11-19(23-12)24-15-6-7-17-18(10-15)28-9-8-27-17/h2-7,10-11H,8-9H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyXJTIARYZWMHSBE-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.69
Rot. Bonds4

About 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide

6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide (PubChem CID 112849965) has the molecular formula C20H17FN4O3 and a molecular weight of 380.38 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide
PubChem CID112849965
Molecular FormulaC20H17FN4O3
Molecular Weight380.38 g/mol
Exact Mass380.13
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(Nc2ccc3c(c2)OCCO3)cc(C(=O)Nc2ccc(F)cc2)n1
InChIInChI=1S/C20H17FN4O3/c1-12-22-16(20(26)25-14-4-2-13(21)3-5-14)11-19(23-12)24-15-6-7-17-18(10-15)28-9-8-27-17/h2-7,10-11H,8-9H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyXJTIARYZWMHSBE-UHFFFAOYSA-N
XLogP3.69
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112849463
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylanilino)-2-methylpyrimidine-4-carboxamide
CID 112849103
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]-2-methylpyrimidine-4-carboxamide
CID 109369835
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methyl-N-(2-methylphenyl)pyrimidine-4-carboxamide
CID 112848176
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109358024
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(2-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112849383
6-(4-chloroanilino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112849931
6-(3-chloro-4-fluoroanilino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112849936
N-(1,3-benzodioxol-5-yl)-2-methyl-6-(3-methylanilino)pyrimidine-4-carboxamide
CID 112848247
6-(3-chloroanilino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112849930
6-(3-acetamidoanilino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112849955
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(propylamino)pyrimidine-4-carboxamide
CID 109360146

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide (CID 112849965) is 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide is Cc1nc(Nc2ccc3c(c2)OCCO3)cc(C(=O)Nc2ccc(F)cc2)n1.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide?
The InChIKey is XJTIARYZWMHSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3/c1-12-22-16(20(26)25-14-4-2-13(21)3-5-14)11-19(23-12)24-15-6-7-17-18(10-15)28-9-8-27-17/h2-7,10-11H,8-9H2,1H3,(H,25,26)(H,22,23,24).
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide?
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide has a molecular weight of 380.38 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 112849965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).