1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea

C18H20ClF3N6O2 — CID 122327846

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea
SMILESO=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H20ClF3N6O2/c19-14-2-1-12(9-13(14)18(20,21)22)27-17(29)24-4-3-23-15-10-16(26-11-25-15)28-5-7-30-8-6-28/h1-2,9-11H,3-8H2,(H,23,25,26)(H2,24,27,29)
InChIKeyKQPVAPHDEFIMEI-UHFFFAOYSA-N
MW444.85 g/mol
LogP3.22
Rot. Bonds6

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea (PubChem CID 122327846) has the molecular formula C18H20ClF3N6O2 and a molecular weight of 444.85 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea
PubChem CID122327846
Molecular FormulaC18H20ClF3N6O2
Molecular Weight444.85 g/mol
Exact Mass444.13
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea
SMILESO=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H20ClF3N6O2/c19-14-2-1-12(9-13(14)18(20,21)22)27-17(29)24-4-3-23-15-10-16(26-11-25-15)28-5-7-30-8-6-28/h1-2,9-11H,3-8H2,(H,23,25,26)(H2,24,27,29)
InChIKeyKQPVAPHDEFIMEI-UHFFFAOYSA-N
XLogP3.22
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.85
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoro-4-methylphenyl)-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea
CID 56921964
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 121074995
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea
CID 121074231
1-(2,5-difluorophenyl)-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122327886
1-naphthalen-2-yl-3-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 56920649
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56919783
1-(4-chlorophenyl)-3-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea
CID 121074997
2-cyclopropyl-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]acetamide
CID 122327986
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(5-morpholin-4-ylpyridazin-3-yl)amino]phenyl]urea
CID 122354983
N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-(trifluoromethoxy)benzamide
CID 122327974
2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethanol
CID 24880632
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122294072

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea (CID 122327846) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea is O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea?
The InChIKey is KQPVAPHDEFIMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N6O2/c19-14-2-1-12(9-13(14)18(20,21)22)27-17(29)24-4-3-23-15-10-16(26-11-25-15)28-5-7-30-8-6-28/h1-2,9-11H,3-8H2,(H,23,25,26)(H2,24,27,29).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea has a molecular weight of 444.85 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea is sourced from PubChem (CID 122327846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).