1-[2-(pyrimidin-2-ylamino)ethyl]-3-[2-(trifluoromethylsulfanyl)ethyl]urea

C10H14F3N5OS — CID 47066716

IUPAC1-[2-(pyrimidin-2-ylamino)ethyl]-3-[2-(trifluoromethylsulfanyl)ethyl]urea
SMILESO=C(NCCNc1ncccn1)NCCSC(F)(F)F
InChIInChI=1S/C10H14F3N5OS/c11-10(12,13)20-7-6-18-9(19)17-5-4-16-8-14-2-1-3-15-8/h1-3H,4-7H2,(H,14,15,16)(H2,17,18,19)
InChIKeyCHNMDXNGSHLQBU-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.44
Rot. Bonds7

About 1-[2-(pyrimidin-2-ylamino)ethyl]-3-[2-(trifluoromethylsulfanyl)ethyl]urea

1-[2-(pyrimidin-2-ylamino)ethyl]-3-[2-(trifluoromethylsulfanyl)ethyl]urea (PubChem CID 47066716) has the molecular formula C10H14F3N5OS and a molecular weight of 309.32 g/mol. Its IUPAC name is 1-[2-(pyrimidin-2-ylamino)ethyl]-3-[2-(trifluoromethylsulfanyl)ethyl]urea.

Molecular Properties

Compound Name1-[2-(pyrimidin-2-ylamino)ethyl]-3-[2-(trifluoromethylsulfanyl)ethyl]urea
PubChem CID47066716
Molecular FormulaC10H14F3N5OS
Molecular Weight309.32 g/mol
Exact Mass309.09
IUPAC Name1-[2-(pyrimidin-2-ylamino)ethyl]-3-[2-(trifluoromethylsulfanyl)ethyl]urea
SMILESO=C(NCCNc1ncccn1)NCCSC(F)(F)F
InChIInChI=1S/C10H14F3N5OS/c11-10(12,13)20-7-6-18-9(19)17-5-4-16-8-14-2-1-3-15-8/h1-3H,4-7H2,(H,14,15,16)(H2,17,18,19)
InChIKeyCHNMDXNGSHLQBU-UHFFFAOYSA-N
XLogP1.44
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(propan-2-ylcarbamoyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 3691663
1-(2-Pyrimidinyl)-3-(2,2,2-trifluoroethyl)urea
CID 659628
1-(1,1,1,3,3,3-Hexafluoro-2-methylpropan-2-yl)-3-pyrimidin-2-ylurea
CID 658898
1-Ethyl-3-pyrimidin-2-ylurea
CID 90654975
N-[2-(pyrimidin-2-ylamino)ethyl]thiomorpholine-4-carboxamide
CID 45832118
1-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-3-pyrimidin-2-ylurea
CID 3565125
N-cyclopropyl-2-(pyrimidin-2-ylsulfanyl)acetamide
CID 1084809
1-(2-Pyrimidinyl)-2-imidazolidinone
CID 14834333
6-(pyrimidin-2-ylamino)-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5(6H)-one
CID 47001724
1-[3-(Pyrimidin-2-ylamino)propyl]-3-(2,2,2-trifluoroethyl)urea
CID 47401544
N,N-dimethyl-2-[3-(pyrimidin-2-ylamino)propylsulfanyl]acetamide
CID 53596469
N-methyl-2-(pyrimidin-2-ylamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 71996239

Frequently Asked Questions

What is the IUPAC name of 1-[2-(pyrimidin-2-ylamino)ethyl]-3-[2-(trifluoromethylsulfanyl)ethyl]urea?
The IUPAC name of 1-[2-(pyrimidin-2-ylamino)ethyl]-3-[2-(trifluoromethylsulfanyl)ethyl]urea (CID 47066716) is 1-[2-(pyrimidin-2-ylamino)ethyl]-3-[2-(trifluoromethylsulfanyl)ethyl]urea.
What is the SMILES notation for 1-[2-(pyrimidin-2-ylamino)ethyl]-3-[2-(trifluoromethylsulfanyl)ethyl]urea?
The canonical SMILES for 1-[2-(pyrimidin-2-ylamino)ethyl]-3-[2-(trifluoromethylsulfanyl)ethyl]urea is O=C(NCCNc1ncccn1)NCCSC(F)(F)F.
What is the InChIKey of 1-[2-(pyrimidin-2-ylamino)ethyl]-3-[2-(trifluoromethylsulfanyl)ethyl]urea?
The InChIKey is CHNMDXNGSHLQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N5OS/c11-10(12,13)20-7-6-18-9(19)17-5-4-16-8-14-2-1-3-15-8/h1-3H,4-7H2,(H,14,15,16)(H2,17,18,19).
What are the key properties of 1-[2-(pyrimidin-2-ylamino)ethyl]-3-[2-(trifluoromethylsulfanyl)ethyl]urea?
1-[2-(pyrimidin-2-ylamino)ethyl]-3-[2-(trifluoromethylsulfanyl)ethyl]urea has a molecular weight of 309.32 g/mol, XLogP of 1.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(pyrimidin-2-ylamino)ethyl]-3-[2-(trifluoromethylsulfanyl)ethyl]urea is sourced from PubChem (CID 47066716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).