1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one

C22H22N4O — CID 44594831

IUPAC1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1
InChIInChI=1S/C22H22N4O/c1-15(2)12-20(27)17-8-7-11-19(13-17)24-21-16(3)14-23-22(26-21)25-18-9-5-4-6-10-18/h4-14H,1-3H3,(H2,23,24,25,26)
InChIKeyBUBYEESFHRQZLG-UHFFFAOYSA-N
MW358.45 g/mol
LogP5.42
Rot. Bonds6

About 1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one

1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one (PubChem CID 44594831) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one
PubChem CID44594831
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1
InChIInChI=1S/C22H22N4O/c1-15(2)12-20(27)17-8-7-11-19(13-17)24-21-16(3)14-23-22(26-21)25-18-9-5-4-6-10-18/h4-14H,1-3H3,(H2,23,24,25,26)
InChIKeyBUBYEESFHRQZLG-UHFFFAOYSA-N
XLogP5.42
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.45
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 158077953
1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one
CID 59174492
1-[4-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]-3-methylbut-2-en-1-one
CID 122634985
carbanide;ethane;5-methyl-2-N,4-N-diphenylpyrimidine-2,4-diamine;yttrium
CID 157300828
N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-2-methylprop-2-enamide
CID 174897279
N-[3-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 138729673
1-[4-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 5271605
3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoic acid
CID 166067233
1-[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenoxy]pent-3-en-2-one
CID 123237874
2-anilino-4-[3-[4-[2-anilino-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-5-yl]but-2-enoylamino]anilino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide
CID 123416923
3,3-dimethyl-1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]butan-1-one
CID 58412707
4-anilino-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 66576719

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one (CID 44594831) is 1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one is CC(C)=CC(=O)c1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1.
What is the InChIKey of 1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one?
The InChIKey is BUBYEESFHRQZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-15(2)12-20(27)17-8-7-11-19(13-17)24-21-16(3)14-23-22(26-21)25-18-9-5-4-6-10-18/h4-14H,1-3H3,(H2,23,24,25,26).
What are the key properties of 1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one?
1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one has a molecular weight of 358.45 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 44594831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).