methyl 2-[4-[4-(4-amino-2-methoxy-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)-2-chlorophenyl]cyclohexyl]acetate

C23H27ClN4O4 — CID 154433322

IUPACmethyl 2-[4-[4-(4-amino-2-methoxy-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)-2-chlorophenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(N3CCc4nc(OC)nc(N)c4C3=O)cc2Cl)CC1
InChIInChI=1S/C23H27ClN4O4/c1-31-19(29)11-13-3-5-14(6-4-13)16-8-7-15(12-17(16)24)28-10-9-18-20(22(28)30)21(25)27-23(26-18)32-2/h7-8,12-14H,3-6,9-11H2,1-2H3,(H2,25,26,27)
InChIKeyZHMSQKSQVBTBBA-UHFFFAOYSA-N
MW458.95 g/mol
LogP3.76
Rot. Bonds5

About methyl 2-[4-[4-(4-amino-2-methoxy-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)-2-chlorophenyl]cyclohexyl]acetate

methyl 2-[4-[4-(4-amino-2-methoxy-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)-2-chlorophenyl]cyclohexyl]acetate (PubChem CID 154433322) has the molecular formula C23H27ClN4O4 and a molecular weight of 458.95 g/mol. Its IUPAC name is methyl 2-[4-[4-(4-amino-2-methoxy-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)-2-chlorophenyl]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(4-amino-2-methoxy-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)-2-chlorophenyl]cyclohexyl]acetate
PubChem CID154433322
Molecular FormulaC23H27ClN4O4
Molecular Weight458.95 g/mol
Exact Mass458.17
IUPAC Namemethyl 2-[4-[4-(4-amino-2-methoxy-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)-2-chlorophenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(N3CCc4nc(OC)nc(N)c4C3=O)cc2Cl)CC1
InChIInChI=1S/C23H27ClN4O4/c1-31-19(29)11-13-3-5-14(6-4-13)16-8-7-15(12-17(16)24)28-10-9-18-20(22(28)30)21(25)27-23(26-18)32-2/h7-8,12-14H,3-6,9-11H2,1-2H3,(H2,25,26,27)
InChIKeyZHMSQKSQVBTBBA-UHFFFAOYSA-N
XLogP3.76
TPSA107.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(4-amino-2-methoxy-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)-2-chlorophenyl]cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-[4-(4-amino-2-methoxy-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)-2-chlorophenyl]cyclohexyl]acetate (CID 154433322) is methyl 2-[4-[4-(4-amino-2-methoxy-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)-2-chlorophenyl]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-(4-amino-2-methoxy-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)-2-chlorophenyl]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-[4-(4-amino-2-methoxy-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)-2-chlorophenyl]cyclohexyl]acetate is COC(=O)CC1CCC(c2ccc(N3CCc4nc(OC)nc(N)c4C3=O)cc2Cl)CC1.
What is the InChIKey of methyl 2-[4-[4-(4-amino-2-methoxy-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)-2-chlorophenyl]cyclohexyl]acetate?
The InChIKey is ZHMSQKSQVBTBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O4/c1-31-19(29)11-13-3-5-14(6-4-13)16-8-7-15(12-17(16)24)28-10-9-18-20(22(28)30)21(25)27-23(26-18)32-2/h7-8,12-14H,3-6,9-11H2,1-2H3,(H2,25,26,27).
What are the key properties of methyl 2-[4-[4-(4-amino-2-methoxy-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)-2-chlorophenyl]cyclohexyl]acetate?
methyl 2-[4-[4-(4-amino-2-methoxy-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)-2-chlorophenyl]cyclohexyl]acetate has a molecular weight of 458.95 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(4-amino-2-methoxy-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)-2-chlorophenyl]cyclohexyl]acetate is sourced from PubChem (CID 154433322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).