[4-(2,2-dimethylpropylideneamino)-5-fluoropyrimidin-2-yl] 3-methoxybenzoate

C17H18FN3O3 — CID 70990462

IUPAC[4-(2,2-dimethylpropylideneamino)-5-fluoropyrimidin-2-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ncc(F)c(/N=C/C(C)(C)C)n2)c1
InChIInChI=1S/C17H18FN3O3/c1-17(2,3)10-20-14-13(18)9-19-16(21-14)24-15(22)11-6-5-7-12(8-11)23-4/h5-10H,1-4H3/b20-10+
InChIKeyKXYHRAFVGMOXBR-KEBDBYFISA-N
MW331.35 g/mol
LogP3.59
Rot. Bonds4

About [4-(2,2-dimethylpropylideneamino)-5-fluoropyrimidin-2-yl] 3-methoxybenzoate

[4-(2,2-dimethylpropylideneamino)-5-fluoropyrimidin-2-yl] 3-methoxybenzoate (PubChem CID 70990462) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is [4-(2,2-dimethylpropylideneamino)-5-fluoropyrimidin-2-yl] 3-methoxybenzoate.

Molecular Properties

Compound Name[4-(2,2-dimethylpropylideneamino)-5-fluoropyrimidin-2-yl] 3-methoxybenzoate
PubChem CID70990462
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name[4-(2,2-dimethylpropylideneamino)-5-fluoropyrimidin-2-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ncc(F)c(/N=C/C(C)(C)C)n2)c1
InChIInChI=1S/C17H18FN3O3/c1-17(2,3)10-20-14-13(18)9-19-16(21-14)24-15(22)11-6-5-7-12(8-11)23-4/h5-10H,1-4H3/b20-10+
InChIKeyKXYHRAFVGMOXBR-KEBDBYFISA-N
XLogP3.59
TPSA73.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-Pyrimidinyloxy)phenyl]-1-ethanone
CID 2764392
3-(Pyrimidin-2-yloxy)benzaldehyde
CID 2763336
(E)-3-(dimethylamino)-1-[3-(2-pyrimidinyloxy)phenyl]-2-propen-1-one
CID 1487580
[2-Oxo-2-(pyrimidin-2-ylamino)ethyl] 3-(difluoromethoxy)benzoate
CID 2410139
1-[3-Methoxy-4-(2-pyrimidinyloxy)phenyl]-1-ethanone
CID 2608255
US10308615, Example 37
CID 124112196
[2-(Benzylamino) pyrimidin-5-yl](3-methoxyphenyl) methanone
CID 124112210
[3-[(2,4-Diaminopyrimidin-5-yl)methyl]phenyl] benzoate
CID 44337557
3-(2,4-Diaminopyrimidin-5-yl)-1-(4-methoxyphenyl)-prop-2-en-1-one
CID 46888229
[1-(4-Aminopyrimidin-2-yl)piperidin-3-yl](3-methoxyphenyl)methanone
CID 56862175
3-(Pyrimidin-2-yloxy)benzoic acid
CID 2763560
N,N-dimethyl-3-(pyrimidin-2-yloxy)benzamide
CID 52417091

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dimethylpropylideneamino)-5-fluoropyrimidin-2-yl] 3-methoxybenzoate?
The IUPAC name of [4-(2,2-dimethylpropylideneamino)-5-fluoropyrimidin-2-yl] 3-methoxybenzoate (CID 70990462) is [4-(2,2-dimethylpropylideneamino)-5-fluoropyrimidin-2-yl] 3-methoxybenzoate.
What is the SMILES notation for [4-(2,2-dimethylpropylideneamino)-5-fluoropyrimidin-2-yl] 3-methoxybenzoate?
The canonical SMILES for [4-(2,2-dimethylpropylideneamino)-5-fluoropyrimidin-2-yl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ncc(F)c(/N=C/C(C)(C)C)n2)c1.
What is the InChIKey of [4-(2,2-dimethylpropylideneamino)-5-fluoropyrimidin-2-yl] 3-methoxybenzoate?
The InChIKey is KXYHRAFVGMOXBR-KEBDBYFISA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-17(2,3)10-20-14-13(18)9-19-16(21-14)24-15(22)11-6-5-7-12(8-11)23-4/h5-10H,1-4H3/b20-10+.
What are the key properties of [4-(2,2-dimethylpropylideneamino)-5-fluoropyrimidin-2-yl] 3-methoxybenzoate?
[4-(2,2-dimethylpropylideneamino)-5-fluoropyrimidin-2-yl] 3-methoxybenzoate has a molecular weight of 331.35 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dimethylpropylideneamino)-5-fluoropyrimidin-2-yl] 3-methoxybenzoate is sourced from PubChem (CID 70990462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).