methyl (E)-2-[2-[[2-(2,4-dichloro-3-methylanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate

C26H25Cl2N3O4 — CID 71654850

IUPACmethyl (E)-2-[2-[[2-(2,4-dichloro-3-methylanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1nc(Nc2ccc(Cl)c(C)c2Cl)nc2c1CCC2
InChIInChI=1S/C26H25Cl2N3O4/c1-15-20(27)11-12-22(23(15)28)30-26-29-21-10-6-9-18(21)24(31-26)35-13-16-7-4-5-8-17(16)19(14-33-2)25(32)34-3/h4-5,7-8,11-12,14H,6,9-10,13H2,1-3H3,(H,29,30,31)/b19-14+
InChIKeyRXCKHOBKOXSOLP-XMHGGMMESA-N
MW514.41 g/mol
LogP6.06
Rot. Bonds8

About methyl (E)-2-[2-[[2-(2,4-dichloro-3-methylanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[[2-(2,4-dichloro-3-methylanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 71654850) has the molecular formula C26H25Cl2N3O4 and a molecular weight of 514.41 g/mol. Its IUPAC name is methyl (E)-2-[2-[[2-(2,4-dichloro-3-methylanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[[2-(2,4-dichloro-3-methylanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID71654850
Molecular FormulaC26H25Cl2N3O4
Molecular Weight514.41 g/mol
Exact Mass513.12
IUPAC Namemethyl (E)-2-[2-[[2-(2,4-dichloro-3-methylanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1nc(Nc2ccc(Cl)c(C)c2Cl)nc2c1CCC2
InChIInChI=1S/C26H25Cl2N3O4/c1-15-20(27)11-12-22(23(15)28)30-26-29-21-10-6-9-18(21)24(31-26)35-13-16-7-4-5-8-17(16)19(14-33-2)25(32)34-3/h4-5,7-8,11-12,14H,6,9-10,13H2,1-3H3,(H,29,30,31)/b19-14+
InChIKeyRXCKHOBKOXSOLP-XMHGGMMESA-N
XLogP6.06
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.41
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-2-[2-[[2-(2,4-dichloro-3-methylanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[[2-(2,4-dichloro-3-methylanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[2-(2,4-dichloro-3-methylanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 71654850) is methyl (E)-2-[2-[[2-(2,4-dichloro-3-methylanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[2-(2,4-dichloro-3-methylanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[2-(2,4-dichloro-3-methylanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1nc(Nc2ccc(Cl)c(C)c2Cl)nc2c1CCC2.
What is the InChIKey of methyl (E)-2-[2-[[2-(2,4-dichloro-3-methylanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is RXCKHOBKOXSOLP-XMHGGMMESA-N. The full InChI is InChI=1S/C26H25Cl2N3O4/c1-15-20(27)11-12-22(23(15)28)30-26-29-21-10-6-9-18(21)24(31-26)35-13-16-7-4-5-8-17(16)19(14-33-2)25(32)34-3/h4-5,7-8,11-12,14H,6,9-10,13H2,1-3H3,(H,29,30,31)/b19-14+.
What are the key properties of methyl (E)-2-[2-[[2-(2,4-dichloro-3-methylanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[[2-(2,4-dichloro-3-methylanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 514.41 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[[2-(2,4-dichloro-3-methylanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 71654850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).