1-[4-[4-[1-(2,5-difluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-methylurea

C25H25F2N5O2S — CID 143741386

IUPAC1-[4-[4-[1-(2,5-difluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)cc(C3(Sc4cc(F)ccc4F)CC3)n2)cc1
InChIInChI=1S/C25H25F2N5O2S/c1-28-24(33)29-18-5-2-16(3-6-18)23-30-21(15-22(31-23)32-10-12-34-13-11-32)25(8-9-25)35-20-14-17(26)4-7-19(20)27/h2-7,14-15H,8-13H2,1H3,(H2,28,29,33)
InChIKeyKGIPUHOGCRVODO-UHFFFAOYSA-N
MW497.57 g/mol
LogP4.79
Rot. Bonds6

About 1-[4-[4-[1-(2,5-difluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-methylurea

1-[4-[4-[1-(2,5-difluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-methylurea (PubChem CID 143741386) has the molecular formula C25H25F2N5O2S and a molecular weight of 497.57 g/mol. Its IUPAC name is 1-[4-[4-[1-(2,5-difluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[4-[1-(2,5-difluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-methylurea
PubChem CID143741386
Molecular FormulaC25H25F2N5O2S
Molecular Weight497.57 g/mol
Exact Mass497.17
IUPAC Name1-[4-[4-[1-(2,5-difluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)cc(C3(Sc4cc(F)ccc4F)CC3)n2)cc1
InChIInChI=1S/C25H25F2N5O2S/c1-28-24(33)29-18-5-2-16(3-6-18)23-30-21(15-22(31-23)32-10-12-34-13-11-32)25(8-9-25)35-20-14-17(26)4-7-19(20)27/h2-7,14-15H,8-13H2,1H3,(H2,28,29,33)
InChIKeyKGIPUHOGCRVODO-UHFFFAOYSA-N
XLogP4.79
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-[1-(2,5-difluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-methylurea with MolForge

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Related Compounds

1-methyl-3-[4-[4-[1-(morpholine-4-carbonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 143741375
4-[4-[1-(2,4-difluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]aniline
CID 143741509
4-[4-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]aniline
CID 143741649
1-(2-hydroxyethyl)-3-[4-[4-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]thiourea
CID 143741721
1-[4-[4-(1-cyclopropylsulfanylcyclopentyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea
CID 143741410
N-methyl-4-[4-morpholin-4-yl-6-(1-pyridin-2-ylsulfanylcyclobutyl)pyrimidin-2-yl]aniline
CID 143741508
[1-[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclobutyl]-methylsulfanium
CID 163673929
1-cyclopropyl-3-[4-[4-[1-(1-cyclopropylprop-2-enylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 174603803
1-[4-[4-(5-fluoro-2-methylsulfanylphenyl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-methylurea
CID 89463486
1-[4-[4-[1-(1-cyclopropylprop-2-enylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
CID 174618802
1-methyl-3-[4-(4-morpholin-4-ylspiro[5H-furo[3,4-d]pyrimidine-7,1'-cyclopropane]-2-yl)phenyl]urea
CID 58118659
4-[[4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide
CID 66585526

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-(2,5-difluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-methylurea?
The IUPAC name of 1-[4-[4-[1-(2,5-difluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-methylurea (CID 143741386) is 1-[4-[4-[1-(2,5-difluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[4-[1-(2,5-difluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-[4-[1-(2,5-difluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-methylurea is CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)cc(C3(Sc4cc(F)ccc4F)CC3)n2)cc1.
What is the InChIKey of 1-[4-[4-[1-(2,5-difluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-methylurea?
The InChIKey is KGIPUHOGCRVODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O2S/c1-28-24(33)29-18-5-2-16(3-6-18)23-30-21(15-22(31-23)32-10-12-34-13-11-32)25(8-9-25)35-20-14-17(26)4-7-19(20)27/h2-7,14-15H,8-13H2,1H3,(H2,28,29,33).
What are the key properties of 1-[4-[4-[1-(2,5-difluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-methylurea?
1-[4-[4-[1-(2,5-difluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-methylurea has a molecular weight of 497.57 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-(2,5-difluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-methylurea is sourced from PubChem (CID 143741386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).