1-heptan-2-yl-3-[(1R)-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]urea

C16H25F3N4O2 — CID 175464601

IUPAC1-heptan-2-yl-3-[(1R)-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]urea
SMILESCCCCCC(C)NC(=O)N[C@H](C)c1cc(OCC(F)(F)F)ncn1
InChIInChI=1S/C16H25F3N4O2/c1-4-5-6-7-11(2)22-15(24)23-12(3)13-8-14(21-10-20-13)25-9-16(17,18)19/h8,10-12H,4-7,9H2,1-3H3,(H2,22,23,24)/t11?,12-/m1/s1
InChIKeyVWAZOTHUSJDDKE-PIJUOVFKSA-N
MW362.40 g/mol
LogP3.75
Rot. Bonds9

About 1-heptan-2-yl-3-[(1R)-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]urea

1-heptan-2-yl-3-[(1R)-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]urea (PubChem CID 175464601) has the molecular formula C16H25F3N4O2 and a molecular weight of 362.40 g/mol. Its IUPAC name is 1-heptan-2-yl-3-[(1R)-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]urea.

Molecular Properties

Compound Name1-heptan-2-yl-3-[(1R)-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]urea
PubChem CID175464601
Molecular FormulaC16H25F3N4O2
Molecular Weight362.40 g/mol
Exact Mass362.19
IUPAC Name1-heptan-2-yl-3-[(1R)-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]urea
SMILESCCCCCC(C)NC(=O)N[C@H](C)c1cc(OCC(F)(F)F)ncn1
InChIInChI=1S/C16H25F3N4O2/c1-4-5-6-7-11(2)22-15(24)23-12(3)13-8-14(21-10-20-13)25-9-16(17,18)19/h8,10-12H,4-7,9H2,1-3H3,(H2,22,23,24)/t11?,12-/m1/s1
InChIKeyVWAZOTHUSJDDKE-PIJUOVFKSA-N
XLogP3.75
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 53.75
H-Bond Donors ≤ 52
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-heptan-2-yl-3-[(1R)-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]urea?
The IUPAC name of 1-heptan-2-yl-3-[(1R)-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]urea (CID 175464601) is 1-heptan-2-yl-3-[(1R)-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]urea.
What is the SMILES notation for 1-heptan-2-yl-3-[(1R)-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]urea?
The canonical SMILES for 1-heptan-2-yl-3-[(1R)-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]urea is CCCCCC(C)NC(=O)N[C@H](C)c1cc(OCC(F)(F)F)ncn1.
What is the InChIKey of 1-heptan-2-yl-3-[(1R)-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]urea?
The InChIKey is VWAZOTHUSJDDKE-PIJUOVFKSA-N. The full InChI is InChI=1S/C16H25F3N4O2/c1-4-5-6-7-11(2)22-15(24)23-12(3)13-8-14(21-10-20-13)25-9-16(17,18)19/h8,10-12H,4-7,9H2,1-3H3,(H2,22,23,24)/t11?,12-/m1/s1.
What are the key properties of 1-heptan-2-yl-3-[(1R)-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]urea?
1-heptan-2-yl-3-[(1R)-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]urea has a molecular weight of 362.40 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-2-yl-3-[(1R)-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]urea is sourced from PubChem (CID 175464601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).