(propan-2-ylideneamino) 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate

C19H20F3N3O5S — CID 17382022

IUPAC(propan-2-ylideneamino) 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate
SMILESCOc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)ON=C(C)C)n1
InChIInChI=1S/C19H20F3N3O5S/c1-12(2)25-30-17(26)9-6-10-31(27,28)18-23-14(11-16(24-18)19(20,21)22)13-7-4-5-8-15(13)29-3/h4-5,7-8,11H,6,9-10H2,1-3H3
InChIKeyDWLDLQDDLMAFEU-UHFFFAOYSA-N
MW459.45 g/mol
LogP3.66
Rot. Bonds8

About (propan-2-ylideneamino) 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate

(propan-2-ylideneamino) 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate (PubChem CID 17382022) has the molecular formula C19H20F3N3O5S and a molecular weight of 459.45 g/mol. Its IUPAC name is (propan-2-ylideneamino) 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate.

Molecular Properties

Compound Name(propan-2-ylideneamino) 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate
PubChem CID17382022
Molecular FormulaC19H20F3N3O5S
Molecular Weight459.45 g/mol
Exact Mass459.11
IUPAC Name(propan-2-ylideneamino) 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate
SMILESCOc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)ON=C(C)C)n1
InChIInChI=1S/C19H20F3N3O5S/c1-12(2)25-30-17(26)9-6-10-31(27,28)18-23-14(11-16(24-18)19(20,21)22)13-7-4-5-8-15(13)29-3/h4-5,7-8,11H,6,9-10H2,1-3H3
InChIKeyDWLDLQDDLMAFEU-UHFFFAOYSA-N
XLogP3.66
TPSA107.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-(Benzyloxy)phenyl)-2-(ethylsulfinyl)-6-(trifluoromethyl)pyrimidine
CID 49868481
4-((4-(2-Methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl)sulfonyl)butanoic acid
CID 1259115
4-(4-Methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
CID 4054690
4-(2-Methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
CID 4655086
4-(4-{[4-(2-Methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl}butanoyl)morpholine
CID 1259370
2-[4-(4-Methoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-acetamide
CID 653466
N-(2-Methoxy-1-methyl-ethyl)-3-[4-(4-methoxy-phenyl)-6-trifluoromethyl-pyrimidine-2-sulfonyl]-propionamide
CID 654688
4-(3-{[4-(4-Methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl}propanoyl)morpholine
CID 2196577
N-isopropyl-4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamide
CID 3238021
4-(2-Methoxyphenyl)-2-{[4-(2-methylpiperidin-1-yl)-4-oxobutyl]sulfonyl}-6-(trifluoromethyl)pyrimidine
CID 3238559
4-[[4-(2-methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl]-N-(5-methyl-3-isoxazolyl)butanamide
CID 3239269
4-(3-Methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
CID 751044

Frequently Asked Questions

What is the IUPAC name of (propan-2-ylideneamino) 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate?
The IUPAC name of (propan-2-ylideneamino) 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate (CID 17382022) is (propan-2-ylideneamino) 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate.
What is the SMILES notation for (propan-2-ylideneamino) 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate?
The canonical SMILES for (propan-2-ylideneamino) 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate is COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)ON=C(C)C)n1.
What is the InChIKey of (propan-2-ylideneamino) 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate?
The InChIKey is DWLDLQDDLMAFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O5S/c1-12(2)25-30-17(26)9-6-10-31(27,28)18-23-14(11-16(24-18)19(20,21)22)13-7-4-5-8-15(13)29-3/h4-5,7-8,11H,6,9-10H2,1-3H3.
What are the key properties of (propan-2-ylideneamino) 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate?
(propan-2-ylideneamino) 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate has a molecular weight of 459.45 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (propan-2-ylideneamino) 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate is sourced from PubChem (CID 17382022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).