N-[(6-chloro-5-fluoro-3-pyridinyl)sulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine

C18H16ClFN4O2S — CID 153367521

IUPACN-[(6-chloro-5-fluoro-3-pyridinyl)sulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine
SMILESCOc1ccc(CN(Sc2cnc(Cl)c(F)c2)c2ccncn2)c(OC)c1
InChIInChI=1S/C18H16ClFN4O2S/c1-25-13-4-3-12(16(7-13)26-2)10-24(17-5-6-21-11-23-17)27-14-8-15(20)18(19)22-9-14/h3-9,11H,10H2,1-2H3
InChIKeyKPVDRHAOYBYTMV-UHFFFAOYSA-N
MW406.87 g/mol
LogP4.40
Rot. Bonds7

About N-[(6-chloro-5-fluoro-3-pyridinyl)sulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine

N-[(6-chloro-5-fluoro-3-pyridinyl)sulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine (PubChem CID 153367521) has the molecular formula C18H16ClFN4O2S and a molecular weight of 406.87 g/mol. Its IUPAC name is N-[(6-chloro-5-fluoro-3-pyridinyl)sulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(6-chloro-5-fluoro-3-pyridinyl)sulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine
PubChem CID153367521
Molecular FormulaC18H16ClFN4O2S
Molecular Weight406.87 g/mol
Exact Mass406.07
IUPAC NameN-[(6-chloro-5-fluoro-3-pyridinyl)sulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine
SMILESCOc1ccc(CN(Sc2cnc(Cl)c(F)c2)c2ccncn2)c(OC)c1
InChIInChI=1S/C18H16ClFN4O2S/c1-25-13-4-3-12(16(7-13)26-2)10-24(17-5-6-21-11-23-17)27-14-8-15(20)18(19)22-9-14/h3-9,11H,10H2,1-2H3
InChIKeyKPVDRHAOYBYTMV-UHFFFAOYSA-N
XLogP4.40
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(2,5-difluorophenyl)methylamino]-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine
CID 134602049
N-(5-chloro-2,4-difluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-4-amine
CID 134602106
4-amino-5-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 146524816
4-[[(R)-amino-(5-chloro-2-fluorophenyl)methyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 134602329
N-(4-amino-5-chloro-2-fluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine
CID 134458849
5-chloro-2,4-difluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 134598765
4-[[(R)-amino-(5-chloro-2-fluorophenyl)methyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide
CID 134602589
(4R)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-hydroxy-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 146293275
N-[5-chloro-2-fluoro-4-(isoquinolin-8-ylmethylamino)phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine
CID 134602295
N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine;ethane
CID 145306239
N-[[5-(2-chloro-3-pyridinyl)-4-fluoro-1H-pyrrol-3-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-methylmethanamine
CID 87384810
N-[(2,4-dimethoxyphenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 115257937

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-5-fluoro-3-pyridinyl)sulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine?
The IUPAC name of N-[(6-chloro-5-fluoro-3-pyridinyl)sulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine (CID 153367521) is N-[(6-chloro-5-fluoro-3-pyridinyl)sulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for N-[(6-chloro-5-fluoro-3-pyridinyl)sulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine?
The canonical SMILES for N-[(6-chloro-5-fluoro-3-pyridinyl)sulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine is COc1ccc(CN(Sc2cnc(Cl)c(F)c2)c2ccncn2)c(OC)c1.
What is the InChIKey of N-[(6-chloro-5-fluoro-3-pyridinyl)sulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine?
The InChIKey is KPVDRHAOYBYTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O2S/c1-25-13-4-3-12(16(7-13)26-2)10-24(17-5-6-21-11-23-17)27-14-8-15(20)18(19)22-9-14/h3-9,11H,10H2,1-2H3.
What are the key properties of N-[(6-chloro-5-fluoro-3-pyridinyl)sulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine?
N-[(6-chloro-5-fluoro-3-pyridinyl)sulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine has a molecular weight of 406.87 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-5-fluoro-3-pyridinyl)sulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 153367521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).