N-(5-chloro-2,4-difluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-4-amine

C20H18ClF2N3O2S — CID 134602106

IUPACN-(5-chloro-2,4-difluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-4-amine
SMILESCOc1ccc(CN(Sc2cc(Cl)c(F)cc2F)c2cc(C)ncn2)c(OC)c1
InChIInChI=1S/C20H18ClF2N3O2S/c1-12-6-20(25-11-24-12)26(29-19-8-15(21)16(22)9-17(19)23)10-13-4-5-14(27-2)7-18(13)28-3/h4-9,11H,10H2,1-3H3
InChIKeyFYJLJIMUDNYVQW-UHFFFAOYSA-N
MW437.90 g/mol
LogP5.45
Rot. Bonds7

About N-(5-chloro-2,4-difluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-4-amine

N-(5-chloro-2,4-difluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-4-amine (PubChem CID 134602106) has the molecular formula C20H18ClF2N3O2S and a molecular weight of 437.90 g/mol. Its IUPAC name is N-(5-chloro-2,4-difluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(5-chloro-2,4-difluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-4-amine
PubChem CID134602106
Molecular FormulaC20H18ClF2N3O2S
Molecular Weight437.90 g/mol
Exact Mass437.08
IUPAC NameN-(5-chloro-2,4-difluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-4-amine
SMILESCOc1ccc(CN(Sc2cc(Cl)c(F)cc2F)c2cc(C)ncn2)c(OC)c1
InChIInChI=1S/C20H18ClF2N3O2S/c1-12-6-20(25-11-24-12)26(29-19-8-15(21)16(22)9-17(19)23)10-13-4-5-14(27-2)7-18(13)28-3/h4-9,11H,10H2,1-3H3
InChIKeyFYJLJIMUDNYVQW-UHFFFAOYSA-N
XLogP5.45
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.90
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(5-chloro-2,4-difluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-4-amine with MolForge

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Related Compounds

N-[(6-chloro-5-fluoro-3-pyridinyl)sulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine
CID 153367521
N-(4-amino-5-chloro-2-fluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine
CID 134458849
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 146629958
5-chloro-2,4-difluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 134598765
tert-butyl N-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-5-fluorophenyl]-N-(4-hydroxybutyl)carbamate;ethane
CID 145335598
N-[5-chloro-2-fluoro-4-(isoquinolin-8-ylmethylamino)phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine
CID 134602295
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 59436534
N-[4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-2,5-difluorophenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 130460738
N-[4-[(2,5-difluorophenyl)methylamino]-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine
CID 134602049
ethane;ethyl 3-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-2,5-difluorophenoxy]-5-(trifluoromethyl)benzoate
CID 144912707
4-[[(R)-amino-(5-chloro-2-fluorophenyl)methyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide
CID 134602589
1-(3-chloro-4-fluorophenyl)-N-[(2,4-dimethoxyphenyl)methyl]methanamine
CID 62537275

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-difluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-4-amine?
The IUPAC name of N-(5-chloro-2,4-difluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-4-amine (CID 134602106) is N-(5-chloro-2,4-difluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-4-amine.
What is the SMILES notation for N-(5-chloro-2,4-difluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-4-amine?
The canonical SMILES for N-(5-chloro-2,4-difluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-4-amine is COc1ccc(CN(Sc2cc(Cl)c(F)cc2F)c2cc(C)ncn2)c(OC)c1.
What is the InChIKey of N-(5-chloro-2,4-difluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-4-amine?
The InChIKey is FYJLJIMUDNYVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N3O2S/c1-12-6-20(25-11-24-12)26(29-19-8-15(21)16(22)9-17(19)23)10-13-4-5-14(27-2)7-18(13)28-3/h4-9,11H,10H2,1-3H3.
What are the key properties of N-(5-chloro-2,4-difluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-4-amine?
N-(5-chloro-2,4-difluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-4-amine has a molecular weight of 437.90 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-difluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 134602106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).