1-[3-(pyrimidin-2-ylamino)propyl]-3-(2,2,2-trifluoroethyl)urea

C10H14F3N5O — CID 47401544

IUPAC1-[3-(pyrimidin-2-ylamino)propyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCCCNc1ncccn1)NCC(F)(F)F
InChIInChI=1S/C10H14F3N5O/c11-10(12,13)7-18-9(19)17-6-2-5-16-8-14-3-1-4-15-8/h1,3-4H,2,5-7H2,(H,14,15,16)(H2,17,18,19)
InChIKeyALCFDLHRDATWCK-UHFFFAOYSA-N
MW277.25 g/mol
LogP1.14
Rot. Bonds6

About 1-[3-(pyrimidin-2-ylamino)propyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-(pyrimidin-2-ylamino)propyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 47401544) has the molecular formula C10H14F3N5O and a molecular weight of 277.25 g/mol. Its IUPAC name is 1-[3-(pyrimidin-2-ylamino)propyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-(pyrimidin-2-ylamino)propyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID47401544
Molecular FormulaC10H14F3N5O
Molecular Weight277.25 g/mol
Exact Mass277.12
IUPAC Name1-[3-(pyrimidin-2-ylamino)propyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCCCNc1ncccn1)NCC(F)(F)F
InChIInChI=1S/C10H14F3N5O/c11-10(12,13)7-18-9(19)17-6-2-5-16-8-14-3-1-4-15-8/h1,3-4H,2,5-7H2,(H,14,15,16)(H2,17,18,19)
InChIKeyALCFDLHRDATWCK-UHFFFAOYSA-N
XLogP1.14
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(pyrimidin-2-ylamino)propyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-(pyrimidin-2-ylamino)propyl]-3-(2,2,2-trifluoroethyl)urea (CID 47401544) is 1-[3-(pyrimidin-2-ylamino)propyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-(pyrimidin-2-ylamino)propyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-(pyrimidin-2-ylamino)propyl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCCCNc1ncccn1)NCC(F)(F)F.
What is the InChIKey of 1-[3-(pyrimidin-2-ylamino)propyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is ALCFDLHRDATWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N5O/c11-10(12,13)7-18-9(19)17-6-2-5-16-8-14-3-1-4-15-8/h1,3-4H,2,5-7H2,(H,14,15,16)(H2,17,18,19).
What are the key properties of 1-[3-(pyrimidin-2-ylamino)propyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-(pyrimidin-2-ylamino)propyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 277.25 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(pyrimidin-2-ylamino)propyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 47401544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).