dimethyl 5-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate

C22H27N5O4 — CID 22547619

IUPACdimethyl 5-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc(NCCC3=CCCCC3)c2N)cc(C(=O)OC)c1
InChIInChI=1S/C22H27N5O4/c1-30-21(28)15-10-16(22(29)31-2)12-17(11-15)27-20-18(23)19(25-13-26-20)24-9-8-14-6-4-3-5-7-14/h6,10-13H,3-5,7-9,23H2,1-2H3,(H2,24,25,26,27)
InChIKeyMXCRUZYZAAPZSZ-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.68
Rot. Bonds8

About dimethyl 5-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (PubChem CID 22547619) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is dimethyl 5-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
PubChem CID22547619
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Namedimethyl 5-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc(NCCC3=CCCCC3)c2N)cc(C(=O)OC)c1
InChIInChI=1S/C22H27N5O4/c1-30-21(28)15-10-16(22(29)31-2)12-17(11-15)27-20-18(23)19(25-13-26-20)24-9-8-14-6-4-3-5-7-14/h6,10-13H,3-5,7-9,23H2,1-2H3,(H2,24,25,26,27)
InChIKeyMXCRUZYZAAPZSZ-UHFFFAOYSA-N
XLogP3.68
TPSA128.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze dimethyl 5-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

ethyl 3-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzoate
CID 19143672
4-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4,5,6-triamine
CID 19137103
6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19143608
methyl 4-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109342605
methyl 2-[2-(cyclohexen-1-yl)ethylamino]pyridine-3-carboxylate
CID 60712823
dimethyl 5-[[5-amino-6-(azepan-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547584
dimethyl 5-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547605
N'-[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 19143643
4-N-[2-(cyclohexen-1-yl)ethyl]quinazoline-4,7-diamine
CID 107846044
4-[[6-[2-(cyclohexen-1-yl)ethylamino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22525998
methyl 3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyridine-3-carbonyl]amino]benzoate
CID 109152757
4-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-ethylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138370

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (CID 22547619) is dimethyl 5-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(Nc2ncnc(NCCC3=CCCCC3)c2N)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The InChIKey is MXCRUZYZAAPZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-30-21(28)15-10-16(22(29)31-2)12-17(11-15)27-20-18(23)19(25-13-26-20)24-9-8-14-6-4-3-5-7-14/h6,10-13H,3-5,7-9,23H2,1-2H3,(H2,24,25,26,27).
What are the key properties of dimethyl 5-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate has a molecular weight of 425.49 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 22547619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).