1-[5-[[4-(4-amino-N-methylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylphenyl]propan-1-one

C21H22FN5O — CID 158161368

IUPAC1-[5-[[4-(4-amino-N-methylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylphenyl]propan-1-one
SMILESCCC(=O)c1cc(Nc2ncc(F)c(N(C)c3ccc(N)cc3)n2)ccc1C
InChIInChI=1S/C21H22FN5O/c1-4-19(28)17-11-15(8-5-13(17)2)25-21-24-12-18(22)20(26-21)27(3)16-9-6-14(23)7-10-16/h5-12H,4,23H2,1-3H3,(H,24,25,26)
InChIKeyXTZLBBKPHORCJY-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.61
Rot. Bonds6

About 1-[5-[[4-(4-amino-N-methylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylphenyl]propan-1-one

1-[5-[[4-(4-amino-N-methylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylphenyl]propan-1-one (PubChem CID 158161368) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is 1-[5-[[4-(4-amino-N-methylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylphenyl]propan-1-one.

Molecular Properties

Compound Name1-[5-[[4-(4-amino-N-methylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylphenyl]propan-1-one
PubChem CID158161368
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name1-[5-[[4-(4-amino-N-methylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylphenyl]propan-1-one
SMILESCCC(=O)c1cc(Nc2ncc(F)c(N(C)c3ccc(N)cc3)n2)ccc1C
InChIInChI=1S/C21H22FN5O/c1-4-19(28)17-11-15(8-5-13(17)2)25-21-24-12-18(22)20(26-21)27(3)16-9-6-14(23)7-10-16/h5-12H,4,23H2,1-3H3,(H,24,25,26)
InChIKeyXTZLBBKPHORCJY-UHFFFAOYSA-N
XLogP4.61
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-one
CID 149217520
4-N-(3,5-dimethylphenyl)-5-fluoro-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80795202
2-N,4-N-bis(3-amino-4-methylphenyl)-5-fluoropyrimidine-2,4-diamine
CID 22060880
5-fluoro-4-N-methyl-4-N-(3-methylphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80818504
2-chloro-5-fluoro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;bis(4-N-(2-chloro-5-fluoropyrimidin-4-yl)-4-N-methylbenzene-1,4-diamine);5-fluoro-4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine
CID 158542760
N-[3-[[5-fluoro-2-[4-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide
CID 90244576
2-N,4-N-bis(3-amino-4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
CID 22060532
1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one
CID 159344321
1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]propan-2-one
CID 159689692
2-N,4-N-bis[4-(dimethylamino)phenyl]-5-fluoropyrimidine-2,4-diamine
CID 22060718
4-[[5-fluoro-2-(4-hydroxy-3-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol
CID 22060693
methyl 5-[(4-amino-5-fluoropyrimidin-2-yl)amino]-1-benzofuran-2-carboxylate
CID 123321949

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-(4-amino-N-methylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylphenyl]propan-1-one?
The IUPAC name of 1-[5-[[4-(4-amino-N-methylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylphenyl]propan-1-one (CID 158161368) is 1-[5-[[4-(4-amino-N-methylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylphenyl]propan-1-one.
What is the SMILES notation for 1-[5-[[4-(4-amino-N-methylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylphenyl]propan-1-one?
The canonical SMILES for 1-[5-[[4-(4-amino-N-methylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylphenyl]propan-1-one is CCC(=O)c1cc(Nc2ncc(F)c(N(C)c3ccc(N)cc3)n2)ccc1C.
What is the InChIKey of 1-[5-[[4-(4-amino-N-methylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylphenyl]propan-1-one?
The InChIKey is XTZLBBKPHORCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O/c1-4-19(28)17-11-15(8-5-13(17)2)25-21-24-12-18(22)20(26-21)27(3)16-9-6-14(23)7-10-16/h5-12H,4,23H2,1-3H3,(H,24,25,26).
What are the key properties of 1-[5-[[4-(4-amino-N-methylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylphenyl]propan-1-one?
1-[5-[[4-(4-amino-N-methylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylphenyl]propan-1-one has a molecular weight of 379.44 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4-(4-amino-N-methylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylphenyl]propan-1-one is sourced from PubChem (CID 158161368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).