3-ethyl-1-(4-fluorophenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea

C16H20FN5O — CID 69113489

IUPAC3-ethyl-1-(4-fluorophenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea
SMILESCCNC(=O)N(c1ccc(F)cc1)c1ccnc(NC(C)C)n1
InChIInChI=1S/C16H20FN5O/c1-4-18-16(23)22(13-7-5-12(17)6-8-13)14-9-10-19-15(21-14)20-11(2)3/h5-11H,4H2,1-3H3,(H,18,23)(H,19,20,21)
InChIKeyICDNIJNQGXTPAW-UHFFFAOYSA-N
MW317.37 g/mol
LogP3.30
Rot. Bonds5

About 3-ethyl-1-(4-fluorophenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea

3-ethyl-1-(4-fluorophenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea (PubChem CID 69113489) has the molecular formula C16H20FN5O and a molecular weight of 317.37 g/mol. Its IUPAC name is 3-ethyl-1-(4-fluorophenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea.

Molecular Properties

Compound Name3-ethyl-1-(4-fluorophenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea
PubChem CID69113489
Molecular FormulaC16H20FN5O
Molecular Weight317.37 g/mol
Exact Mass317.17
IUPAC Name3-ethyl-1-(4-fluorophenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea
SMILESCCNC(=O)N(c1ccc(F)cc1)c1ccnc(NC(C)C)n1
InChIInChI=1S/C16H20FN5O/c1-4-18-16(23)22(13-7-5-12(17)6-8-13)14-9-10-19-15(21-14)20-11(2)3/h5-11H,4H2,1-3H3,(H,18,23)(H,19,20,21)
InChIKeyICDNIJNQGXTPAW-UHFFFAOYSA-N
XLogP3.30
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(4-fluorophenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea?
The IUPAC name of 3-ethyl-1-(4-fluorophenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea (CID 69113489) is 3-ethyl-1-(4-fluorophenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea.
What is the SMILES notation for 3-ethyl-1-(4-fluorophenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea?
The canonical SMILES for 3-ethyl-1-(4-fluorophenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea is CCNC(=O)N(c1ccc(F)cc1)c1ccnc(NC(C)C)n1.
What is the InChIKey of 3-ethyl-1-(4-fluorophenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea?
The InChIKey is ICDNIJNQGXTPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5O/c1-4-18-16(23)22(13-7-5-12(17)6-8-13)14-9-10-19-15(21-14)20-11(2)3/h5-11H,4H2,1-3H3,(H,18,23)(H,19,20,21).
What are the key properties of 3-ethyl-1-(4-fluorophenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea?
3-ethyl-1-(4-fluorophenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea has a molecular weight of 317.37 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(4-fluorophenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea is sourced from PubChem (CID 69113489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).