5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-[(methylsulfonodiimidoyl)methyl]phenyl]pyrimidin-2-amine

C19H18F3N5OS — CID 118419634

IUPAC5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-[(methylsulfonodiimidoyl)methyl]phenyl]pyrimidin-2-amine
SMILES[H]N=S(C)(Cc1cc(F)cc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1)=N[H]
InChIInChI=1S/C19H18F3N5OS/c1-28-17-8-12(20)3-4-15(17)18-16(22)9-25-19(27-18)26-14-6-11(5-13(21)7-14)10-29(2,23)24/h3-9,23-24H,10H2,1-2H3,(H,25,26,27)
InChIKeyUGRBYBMJRWTFTG-UHFFFAOYSA-N
MW421.45 g/mol
LogP5.12
Rot. Bonds6

About 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-[(methylsulfonodiimidoyl)methyl]phenyl]pyrimidin-2-amine

5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-[(methylsulfonodiimidoyl)methyl]phenyl]pyrimidin-2-amine (PubChem CID 118419634) has the molecular formula C19H18F3N5OS and a molecular weight of 421.45 g/mol. Its IUPAC name is 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-[(methylsulfonodiimidoyl)methyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-[(methylsulfonodiimidoyl)methyl]phenyl]pyrimidin-2-amine
PubChem CID118419634
Molecular FormulaC19H18F3N5OS
Molecular Weight421.45 g/mol
Exact Mass421.12
IUPAC Name5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-[(methylsulfonodiimidoyl)methyl]phenyl]pyrimidin-2-amine
SMILES[H]N=S(C)(Cc1cc(F)cc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1)=N[H]
InChIInChI=1S/C19H18F3N5OS/c1-28-17-8-12(20)3-4-15(17)18-16(22)9-25-19(27-18)26-14-6-11(5-13(21)7-14)10-29(2,23)24/h3-9,23-24H,10H2,1-2H3,(H,25,26,27)
InChIKeyUGRBYBMJRWTFTG-UHFFFAOYSA-N
XLogP5.12
TPSA94.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.45
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Zotiraciclib
CID 16739650
(3-{[6-(2-Methoxyphenyl)pyrimidin-4-yl]amino}phenyl)methanesulfonamide
CID 25104564
Atuveciclib
CID 121488167
Enitociclib
CID 139593425
4-(3-aminophenyl)-N-(4-methoxyphenyl)pyrimidin-2-amine
CID 20855152
(rac)-4-{4-Fluoro-2-[(3-fluorobenzyl)oxy]phenyl}-N-{3-[(S-methylsulfonimidoyl)methyl]phenyl}-1,3,5-triazin-2-amine
CID 71618654
4-{4-Fluoro-2-[(2-fluoropyridin-4-yl)methoxy]phenyl}-N-{3-[(methylsulfonyl)-methyl]phenyl}-1,3,5-triazin-2-amine
CID 66576054
Diaryl amine derivative 1
CID 71515733
N-(4-fluorophenyl)-6-(2-methoxyphenyl)pyrimidin-4-amine
CID 3234968
2,2,2-trifluoro-N-[3-(2-methylphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
CID 11582941
4-(4-(4-Methoxyphenyl)pyrimidin-2-ylamino)benzenesulfonamide
CID 11667571
(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
CID 16070059

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-[(methylsulfonodiimidoyl)methyl]phenyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-[(methylsulfonodiimidoyl)methyl]phenyl]pyrimidin-2-amine (CID 118419634) is 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-[(methylsulfonodiimidoyl)methyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-[(methylsulfonodiimidoyl)methyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-[(methylsulfonodiimidoyl)methyl]phenyl]pyrimidin-2-amine is [H]N=S(C)(Cc1cc(F)cc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1)=N[H].
What is the InChIKey of 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-[(methylsulfonodiimidoyl)methyl]phenyl]pyrimidin-2-amine?
The InChIKey is UGRBYBMJRWTFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5OS/c1-28-17-8-12(20)3-4-15(17)18-16(22)9-25-19(27-18)26-14-6-11(5-13(21)7-14)10-29(2,23)24/h3-9,23-24H,10H2,1-2H3,(H,25,26,27).
What are the key properties of 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-[(methylsulfonodiimidoyl)methyl]phenyl]pyrimidin-2-amine?
5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-[(methylsulfonodiimidoyl)methyl]phenyl]pyrimidin-2-amine has a molecular weight of 421.45 g/mol, XLogP of 5.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-[(methylsulfonodiimidoyl)methyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 118419634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).