N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide

C20H17FN4O3 — CID 109348354

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1cc(NCc2ccc(F)cc2)ncn1
InChIInChI=1S/C20H17FN4O3/c21-14-3-1-13(2-4-14)11-22-19-10-16(23-12-24-19)20(26)25-15-5-6-17-18(9-15)28-8-7-27-17/h1-6,9-10,12H,7-8,11H2,(H,25,26)(H,22,23,24)
InChIKeyWLXPNIWQDJKQAQ-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.25
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide (PubChem CID 109348354) has the molecular formula C20H17FN4O3 and a molecular weight of 380.38 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide
PubChem CID109348354
Molecular FormulaC20H17FN4O3
Molecular Weight380.38 g/mol
Exact Mass380.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1cc(NCc2ccc(F)cc2)ncn1
InChIInChI=1S/C20H17FN4O3/c21-14-3-1-13(2-4-14)11-22-19-10-16(23-12-24-19)20(26)25-15-5-6-17-18(9-15)28-8-7-27-17/h1-6,9-10,12H,7-8,11H2,(H,25,26)(H,22,23,24)
InChIKeyWLXPNIWQDJKQAQ-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluorophenyl)methylamino]pyridine-2-carboxamide
CID 109211596
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)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109358024
N-(4-chlorophenyl)-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide
CID 109348320
N-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methylamino]pyridine-2-carboxamide
CID 109189807
6-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide
CID 109339973
6-[(4-fluorophenyl)methylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109348330
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)pyrimidine-4-carboxamide
CID 109357395
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109338800
6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-cyanophenyl)pyrimidine-4-carboxamide
CID 109349305
N-(4-fluorophenyl)-6-(thiophen-3-ylmethylamino)pyrimidine-4-carboxamide
CID 68553648
[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109343536

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide (CID 109348354) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)c1cc(NCc2ccc(F)cc2)ncn1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide?
The InChIKey is WLXPNIWQDJKQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3/c21-14-3-1-13(2-4-14)11-22-19-10-16(23-12-24-19)20(26)25-15-5-6-17-18(9-15)28-8-7-27-17/h1-6,9-10,12H,7-8,11H2,(H,25,26)(H,22,23,24).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide has a molecular weight of 380.38 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide is sourced from PubChem (CID 109348354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).