4-ethyl-6-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-methylidene-1,4-benzoxazin-3-one

C28H33N7O2 — CID 89048546

IUPAC4-ethyl-6-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-methylidene-1,4-benzoxazin-3-one
SMILESC=C1Oc2ccc(Nc3nc(Nc4ccc(N5CCN(CC)CC5)cc4)ncc3C)cc2N(CC)C1=O
InChIInChI=1S/C28H33N7O2/c1-5-33-13-15-34(16-14-33)23-10-7-21(8-11-23)31-28-29-18-19(3)26(32-28)30-22-9-12-25-24(17-22)35(6-2)27(36)20(4)37-25/h7-12,17-18H,4-6,13-16H2,1-3H3,(H2,29,30,31,32)
InChIKeyYAKXXKMRABHFCO-UHFFFAOYSA-N
MW499.62 g/mol
LogP4.67
Rot. Bonds7

About 4-ethyl-6-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-methylidene-1,4-benzoxazin-3-one

4-ethyl-6-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-methylidene-1,4-benzoxazin-3-one (PubChem CID 89048546) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 4-ethyl-6-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-methylidene-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-ethyl-6-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-methylidene-1,4-benzoxazin-3-one
PubChem CID89048546
Molecular FormulaC28H33N7O2
Molecular Weight499.62 g/mol
Exact Mass499.27
IUPAC Name4-ethyl-6-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-methylidene-1,4-benzoxazin-3-one
SMILESC=C1Oc2ccc(Nc3nc(Nc4ccc(N5CCN(CC)CC5)cc4)ncc3C)cc2N(CC)C1=O
InChIInChI=1S/C28H33N7O2/c1-5-33-13-15-34(16-14-33)23-10-7-21(8-11-23)31-28-29-18-19(3)26(32-28)30-22-9-12-25-24(17-22)35(6-2)27(36)20(4)37-25/h7-12,17-18H,4-6,13-16H2,1-3H3,(H2,29,30,31,32)
InChIKeyYAKXXKMRABHFCO-UHFFFAOYSA-N
XLogP4.67
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-ethyl-6-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-methylidene-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 118889554
5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
CID 142899054
2-N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]-4-N-(1H-indazol-6-yl)-5-methylpyrimidine-2,4-diamine
CID 156704686
4-N-(1,3-benzothiazol-5-yl)-5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 91036521
5-chloro-2-N-(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 131729555
2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-methyl-1,3,5-triazine-2,4-diamine
CID 91527858
2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 66669998
5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;hydrochloride
CID 140518377
4-N-(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 118889444
4-(2,4-dimethoxyanilino)-N-(2,6-dimethylphenyl)-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 169088861
6-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-methylpyrido[3,2-b][1,4]thiazin-3-one
CID 46843695
4-methyl-6-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-1,4-benzoxazin-3-one
CID 59405589

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-methylidene-1,4-benzoxazin-3-one?
The IUPAC name of 4-ethyl-6-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-methylidene-1,4-benzoxazin-3-one (CID 89048546) is 4-ethyl-6-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-methylidene-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-ethyl-6-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-methylidene-1,4-benzoxazin-3-one?
The canonical SMILES for 4-ethyl-6-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-methylidene-1,4-benzoxazin-3-one is C=C1Oc2ccc(Nc3nc(Nc4ccc(N5CCN(CC)CC5)cc4)ncc3C)cc2N(CC)C1=O.
What is the InChIKey of 4-ethyl-6-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-methylidene-1,4-benzoxazin-3-one?
The InChIKey is YAKXXKMRABHFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-5-33-13-15-34(16-14-33)23-10-7-21(8-11-23)31-28-29-18-19(3)26(32-28)30-22-9-12-25-24(17-22)35(6-2)27(36)20(4)37-25/h7-12,17-18H,4-6,13-16H2,1-3H3,(H2,29,30,31,32).
What are the key properties of 4-ethyl-6-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-methylidene-1,4-benzoxazin-3-one?
4-ethyl-6-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-methylidene-1,4-benzoxazin-3-one has a molecular weight of 499.62 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-methylidene-1,4-benzoxazin-3-one is sourced from PubChem (CID 89048546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).