1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-3-ethylurea

C21H20ClFN4O2 — CID 58020239

IUPAC1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1ncc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2F)cn1
InChIInChI=1S/C21H20ClFN4O2/c1-3-24-21(28)27-20-25-11-13(12-26-20)9-15-7-8-17(29-2)18(19(15)23)14-5-4-6-16(22)10-14/h4-8,10-12H,3,9H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyQKFUCQDAVIACMB-UHFFFAOYSA-N
MW414.87 g/mol
LogP4.68
Rot. Bonds6

About 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-3-ethylurea

1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-3-ethylurea (PubChem CID 58020239) has the molecular formula C21H20ClFN4O2 and a molecular weight of 414.87 g/mol. Its IUPAC name is 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-3-ethylurea
PubChem CID58020239
Molecular FormulaC21H20ClFN4O2
Molecular Weight414.87 g/mol
Exact Mass414.13
IUPAC Name1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1ncc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2F)cn1
InChIInChI=1S/C21H20ClFN4O2/c1-3-24-21(28)27-20-25-11-13(12-26-20)9-15-7-8-17(29-2)18(19(15)23)14-5-4-6-16(22)10-14/h4-8,10-12H,3,9H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyQKFUCQDAVIACMB-UHFFFAOYSA-N
XLogP4.68
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-3-ethylurea?
The IUPAC name of 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-3-ethylurea (CID 58020239) is 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-3-ethylurea?
The canonical SMILES for 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-3-ethylurea is CCNC(=O)Nc1ncc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2F)cn1.
What is the InChIKey of 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-3-ethylurea?
The InChIKey is QKFUCQDAVIACMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O2/c1-3-24-21(28)27-20-25-11-13(12-26-20)9-15-7-8-17(29-2)18(19(15)23)14-5-4-6-16(22)10-14/h4-8,10-12H,3,9H2,1-2H3,(H2,24,25,26,27,28).
What are the key properties of 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-3-ethylurea?
1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-3-ethylurea has a molecular weight of 414.87 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-3-ethylurea is sourced from PubChem (CID 58020239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).