ethyl 4-[[5-amino-6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]amino]benzoate

C18H25N7O2 — CID 19144025

IUPACethyl 4-[[5-amino-6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc(NN3CCN(C)CC3)c2N)cc1
InChIInChI=1S/C18H25N7O2/c1-3-27-18(26)13-4-6-14(7-5-13)22-16-15(19)17(21-12-20-16)23-25-10-8-24(2)9-11-25/h4-7,12H,3,8-11,19H2,1-2H3,(H2,20,21,22,23)
InChIKeyMCXSSSUFUJPYTR-UHFFFAOYSA-N
MW371.45 g/mol
LogP1.55
Rot. Bonds6

About ethyl 4-[[5-amino-6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]amino]benzoate

ethyl 4-[[5-amino-6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]amino]benzoate (PubChem CID 19144025) has the molecular formula C18H25N7O2 and a molecular weight of 371.45 g/mol. Its IUPAC name is ethyl 4-[[5-amino-6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-amino-6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]amino]benzoate
PubChem CID19144025
Molecular FormulaC18H25N7O2
Molecular Weight371.45 g/mol
Exact Mass371.21
IUPAC Nameethyl 4-[[5-amino-6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc(NN3CCN(C)CC3)c2N)cc1
InChIInChI=1S/C18H25N7O2/c1-3-27-18(26)13-4-6-14(7-5-13)22-16-15(19)17(21-12-20-16)23-25-10-8-24(2)9-11-25/h4-7,12H,3,8-11,19H2,1-2H3,(H2,20,21,22,23)
InChIKeyMCXSSSUFUJPYTR-UHFFFAOYSA-N
XLogP1.55
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[5-amino-6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]benzoate
CID 19146384
ethyl 4-[[5-amino-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 19146330
4-N-(4-methylpiperazin-1-yl)-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 19144115
ethyl 4-[[5-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate
CID 19140626
ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 19146402
ethyl 4-[[5-amino-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19146406
ethyl 4-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19139956
6-N-(2-ethoxyphenyl)-4-N-(4-methylpiperazin-1-yl)pyrimidine-4,5,6-triamine
CID 19144132
ethyl 4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22547238
ethyl 4-[[5-amino-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 22545595
4-[[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 19149280
ethyl 4-[[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 19145936

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-amino-6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-amino-6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]amino]benzoate (CID 19144025) is ethyl 4-[[5-amino-6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-amino-6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-amino-6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2ncnc(NN3CCN(C)CC3)c2N)cc1.
What is the InChIKey of ethyl 4-[[5-amino-6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is MCXSSSUFUJPYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O2/c1-3-27-18(26)13-4-6-14(7-5-13)22-16-15(19)17(21-12-20-16)23-25-10-8-24(2)9-11-25/h4-7,12H,3,8-11,19H2,1-2H3,(H2,20,21,22,23).
What are the key properties of ethyl 4-[[5-amino-6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]amino]benzoate?
ethyl 4-[[5-amino-6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]amino]benzoate has a molecular weight of 371.45 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-amino-6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19144025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).