1-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]-3-methylurea

C21H21F2N5O3S — CID 123960177

IUPAC1-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]-3-methylurea
SMILESCNC(=O)NS(C)(=O)=Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1
InChIInChI=1S/C21H21F2N5O3S/c1-24-21(29)28-32(3,30)12-13-5-4-6-15(9-13)26-20-25-11-17(23)19(27-20)16-8-7-14(22)10-18(16)31-2/h4-12H,1-3H3,(H,25,26,27)(H2,24,28,29,30)
InChIKeyYVYDYRFKPCENNN-UHFFFAOYSA-N
MW461.49 g/mol
LogP3.08
Rot. Bonds6

About 1-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]-3-methylurea

1-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]-3-methylurea (PubChem CID 123960177) has the molecular formula C21H21F2N5O3S and a molecular weight of 461.49 g/mol. Its IUPAC name is 1-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]-3-methylurea.

Molecular Properties

Compound Name1-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]-3-methylurea
PubChem CID123960177
Molecular FormulaC21H21F2N5O3S
Molecular Weight461.49 g/mol
Exact Mass461.13
IUPAC Name1-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]-3-methylurea
SMILESCNC(=O)NS(C)(=O)=Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1
InChIInChI=1S/C21H21F2N5O3S/c1-24-21(29)28-32(3,30)12-13-5-4-6-15(9-13)26-20-25-11-17(23)19(27-20)16-8-7-14(22)10-18(16)31-2/h4-12H,1-3H3,(H,25,26,27)(H2,24,28,29,30)
InChIKeyYVYDYRFKPCENNN-UHFFFAOYSA-N
XLogP3.08
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]cyanamide
CID 123354769
2-methoxyethyl N-[[3-fluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]carbamate
CID 123682027
2-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylsulfonyl]ethanol
CID 71509029
5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-[(methylsulfonodiimidoyl)methyl]phenyl]pyrimidin-2-amine
CID 118419634
N-[3-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]phenyl]-5-fluoro-4-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine
CID 144552718
2-methoxyethyl N-[[3-fluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 71515941
[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-5-methylphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide
CID 71515937
[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]methylidene-methyl-oxo-λ6-sulfanyl]cyanamide
CID 123999097
2,2,2-trifluoro-N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-6-(trifluoromethyl)-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]acetamide
CID 123257435
1-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-3-methylurea
CID 71618136
N-[3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]phenyl]-4-[4-fluoro-2-[(3,4,5-trifluorophenyl)methoxy]phenyl]-1,3,5-triazin-2-amine
CID 123399249
5-fluoro-4-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine
CID 86729616

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]-3-methylurea?
The IUPAC name of 1-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]-3-methylurea (CID 123960177) is 1-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]-3-methylurea.
What is the SMILES notation for 1-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]-3-methylurea?
The canonical SMILES for 1-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]-3-methylurea is CNC(=O)NS(C)(=O)=Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1.
What is the InChIKey of 1-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]-3-methylurea?
The InChIKey is YVYDYRFKPCENNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O3S/c1-24-21(29)28-32(3,30)12-13-5-4-6-15(9-13)26-20-25-11-17(23)19(27-20)16-8-7-14(22)10-18(16)31-2/h4-12H,1-3H3,(H,25,26,27)(H2,24,28,29,30).
What are the key properties of 1-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]-3-methylurea?
1-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]-3-methylurea has a molecular weight of 461.49 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]-3-methylurea is sourced from PubChem (CID 123960177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).