4-[3-[[2-(prop-1-en-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one

C16H22F3N5O2 — CID 155722117

IUPAC4-[3-[[2-(prop-1-en-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
SMILESC=C(C)Nc1ncc(C(F)(F)F)c(NCCCN2CCOCCC2=O)n1
InChIInChI=1S/C16H22F3N5O2/c1-11(2)22-15-21-10-12(16(17,18)19)14(23-15)20-5-3-6-24-7-9-26-8-4-13(24)25/h10H,1,3-9H2,2H3,(H2,20,21,22,23)
InChIKeyNCTBTNCEOSGRHZ-UHFFFAOYSA-N
MW373.38 g/mol
LogP2.49
Rot. Bonds7

About 4-[3-[[2-(prop-1-en-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one

4-[3-[[2-(prop-1-en-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (PubChem CID 155722117) has the molecular formula C16H22F3N5O2 and a molecular weight of 373.38 g/mol. Its IUPAC name is 4-[3-[[2-(prop-1-en-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

Molecular Properties

Compound Name4-[3-[[2-(prop-1-en-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
PubChem CID155722117
Molecular FormulaC16H22F3N5O2
Molecular Weight373.38 g/mol
Exact Mass373.17
IUPAC Name4-[3-[[2-(prop-1-en-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
SMILESC=C(C)Nc1ncc(C(F)(F)F)c(NCCCN2CCOCCC2=O)n1
InChIInChI=1S/C16H22F3N5O2/c1-11(2)22-15-21-10-12(16(17,18)19)14(23-15)20-5-3-6-24-7-9-26-8-4-13(24)25/h10H,1,3-9H2,2H3,(H2,20,21,22,23)
InChIKeyNCTBTNCEOSGRHZ-UHFFFAOYSA-N
XLogP2.49
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[[2-(cyclopentylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 177204418
4-[3-[[2-(1-bicyclo[1.1.1]pentanylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 177204390
4-[3-[[2-[[2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155270315
2-methyl-2-[3-methyl-4-[[4-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide
CID 155270138
4-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155270317
4-[3-[[2-[[2-(azetidin-1-ylmethyl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155270282
4-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155270101
4-[3-[[2-[4-(3,6-dihydro-2H-pyran-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 177204365
4-[3-[[2-[2-cyclopropyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155283010
4-[3-[[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155282927
1-[3-[[2-[[(E)-hept-3-en-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 155722344
4-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 175591067

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-(prop-1-en-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The IUPAC name of 4-[3-[[2-(prop-1-en-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (CID 155722117) is 4-[3-[[2-(prop-1-en-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.
What is the SMILES notation for 4-[3-[[2-(prop-1-en-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The canonical SMILES for 4-[3-[[2-(prop-1-en-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is C=C(C)Nc1ncc(C(F)(F)F)c(NCCCN2CCOCCC2=O)n1.
What is the InChIKey of 4-[3-[[2-(prop-1-en-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The InChIKey is NCTBTNCEOSGRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N5O2/c1-11(2)22-15-21-10-12(16(17,18)19)14(23-15)20-5-3-6-24-7-9-26-8-4-13(24)25/h10H,1,3-9H2,2H3,(H2,20,21,22,23).
What are the key properties of 4-[3-[[2-(prop-1-en-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
4-[3-[[2-(prop-1-en-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one has a molecular weight of 373.38 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-(prop-1-en-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 155722117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).