N-[2-chloro-4-[[5-fluoro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]phenyl]acetamide

C19H17ClFN5O2 — CID 142899072

IUPACN-[2-chloro-4-[[5-fluoro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCOc1cccc(Nc2nc(Nc3ccc(NC(C)=O)c(Cl)c3)ncc2F)c1
InChIInChI=1S/C19H17ClFN5O2/c1-11(27)23-17-7-6-13(9-15(17)20)25-19-22-10-16(21)18(26-19)24-12-4-3-5-14(8-12)28-2/h3-10H,1-2H3,(H,23,27)(H2,22,24,25,26)
InChIKeyLQLZYKNTSDQLJH-UHFFFAOYSA-N
MW401.83 g/mol
LogP4.72
Rot. Bonds6

About N-[2-chloro-4-[[5-fluoro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]phenyl]acetamide

N-[2-chloro-4-[[5-fluoro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 142899072) has the molecular formula C19H17ClFN5O2 and a molecular weight of 401.83 g/mol. Its IUPAC name is N-[2-chloro-4-[[5-fluoro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-4-[[5-fluoro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]phenyl]acetamide
PubChem CID142899072
Molecular FormulaC19H17ClFN5O2
Molecular Weight401.83 g/mol
Exact Mass401.11
IUPAC NameN-[2-chloro-4-[[5-fluoro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCOc1cccc(Nc2nc(Nc3ccc(NC(C)=O)c(Cl)c3)ncc2F)c1
InChIInChI=1S/C19H17ClFN5O2/c1-11(27)23-17-7-6-13(9-15(17)20)25-19-22-10-16(21)18(26-19)24-12-4-3-5-14(8-12)28-2/h3-10H,1-2H3,(H,23,27)(H2,22,24,25,26)
InChIKeyLQLZYKNTSDQLJH-UHFFFAOYSA-N
XLogP4.72
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-fluoro-2-N,4-N-bis(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 22061080
2-[3-[[5-fluoro-4-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 174489150
4-N-(3-aminophenyl)-5-fluoro-2-N-(3-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 22060410
4-N-(3-aminophenyl)-5-fluoro-2-N-(3-fluoro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 139565423
N-(2,4-dichlorophenyl)-4-(3-methoxyanilino)pyridine-2-carboxamide
CID 109221628
N-(3-chloro-4-methylphenyl)-2-(3-methoxyanilino)pyrimidine-5-carboxamide
CID 109269147
N-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-1H-indol-5-amine;2,4-dichloro-5-fluoropyrimidine;5-fluoro-2-N-(3-methoxyphenyl)-4-N-(2-methyl-1H-indol-5-yl)pyrimidine-2,4-diamine;2-methyl-1H-indol-5-amine
CID 158191141
2-(3-methoxyanilino)-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide
CID 109317648
N-[3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]pyrazine-2-carboxamide
CID 127035030
N-[4-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 164619885
N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174451
N-[3-[[2-[4-chloro-3-(2-hydroxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 143919301

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[[5-fluoro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[2-chloro-4-[[5-fluoro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]phenyl]acetamide (CID 142899072) is N-[2-chloro-4-[[5-fluoro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[2-chloro-4-[[5-fluoro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[2-chloro-4-[[5-fluoro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]phenyl]acetamide is COc1cccc(Nc2nc(Nc3ccc(NC(C)=O)c(Cl)c3)ncc2F)c1.
What is the InChIKey of N-[2-chloro-4-[[5-fluoro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]phenyl]acetamide?
The InChIKey is LQLZYKNTSDQLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN5O2/c1-11(27)23-17-7-6-13(9-15(17)20)25-19-22-10-16(21)18(26-19)24-12-4-3-5-14(8-12)28-2/h3-10H,1-2H3,(H,23,27)(H2,22,24,25,26).
What are the key properties of N-[2-chloro-4-[[5-fluoro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]phenyl]acetamide?
N-[2-chloro-4-[[5-fluoro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 401.83 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[[5-fluoro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 142899072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).