ethyl 4-chloro-2-(dimethylamino)-5-(2-methoxyphenyl)-7-methyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate

C20H22ClN3O4 — CID 15192306

IUPACethyl 4-chloro-2-(dimethylamino)-5-(2-methoxyphenyl)-7-methyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Oc2nc(N(C)C)nc(Cl)c2C1c1ccccc1OC
InChIInChI=1S/C20H22ClN3O4/c1-6-27-19(25)14-11(2)28-18-16(17(21)22-20(23-18)24(3)4)15(14)12-9-7-8-10-13(12)26-5/h7-10,15H,6H2,1-5H3
InChIKeyXPFQHOJLPRMGCT-UHFFFAOYSA-N
MW403.87 g/mol
LogP3.57
Rot. Bonds5

About ethyl 4-chloro-2-(dimethylamino)-5-(2-methoxyphenyl)-7-methyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate

ethyl 4-chloro-2-(dimethylamino)-5-(2-methoxyphenyl)-7-methyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate (PubChem CID 15192306) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is ethyl 4-chloro-2-(dimethylamino)-5-(2-methoxyphenyl)-7-methyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-2-(dimethylamino)-5-(2-methoxyphenyl)-7-methyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate
PubChem CID15192306
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC Nameethyl 4-chloro-2-(dimethylamino)-5-(2-methoxyphenyl)-7-methyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Oc2nc(N(C)C)nc(Cl)c2C1c1ccccc1OC
InChIInChI=1S/C20H22ClN3O4/c1-6-27-19(25)14-11(2)28-18-16(17(21)22-20(23-18)24(3)4)15(14)12-9-7-8-10-13(12)26-5/h7-10,15H,6H2,1-5H3
InChIKeyXPFQHOJLPRMGCT-UHFFFAOYSA-N
XLogP3.57
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl 2-amino-4-(2-methoxyphenyl)-6-methyl-4H-pyran-3,5-dicarboxylate
CID 23826620
ethyl 6-amino-5-cyano-4-[2-(dimethylcarbamoyloxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391948
ethyl (4R)-6-amino-5-cyano-4-(2-methoxyphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 698823
ethyl 4-chloro-8-methoxyquinazoline-2-carboxylate
CID 87073372
ethyl 4-(2-methoxyphenyl)-2,6-dimethyl-5-oxo-1,4-dihydro-1,6-naphthyridine-3-carboxylate
CID 13389009
ethyl 4-(2-aminophenyl)-13-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate
CID 4893007
ethyl (1S)-3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate
CID 7039551
ethyl 5-(4-fluorophenyl)-2,7-dimethyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate
CID 139217355
ethyl (4R)-4-(2-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 741205
ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135473802
ethyl (4R)-2-amino-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 2297819
propyl (7R)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135845750

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-(dimethylamino)-5-(2-methoxyphenyl)-7-methyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-chloro-2-(dimethylamino)-5-(2-methoxyphenyl)-7-methyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate (CID 15192306) is ethyl 4-chloro-2-(dimethylamino)-5-(2-methoxyphenyl)-7-methyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-chloro-2-(dimethylamino)-5-(2-methoxyphenyl)-7-methyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-chloro-2-(dimethylamino)-5-(2-methoxyphenyl)-7-methyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Oc2nc(N(C)C)nc(Cl)c2C1c1ccccc1OC.
What is the InChIKey of ethyl 4-chloro-2-(dimethylamino)-5-(2-methoxyphenyl)-7-methyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is XPFQHOJLPRMGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4/c1-6-27-19(25)14-11(2)28-18-16(17(21)22-20(23-18)24(3)4)15(14)12-9-7-8-10-13(12)26-5/h7-10,15H,6H2,1-5H3.
What are the key properties of ethyl 4-chloro-2-(dimethylamino)-5-(2-methoxyphenyl)-7-methyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-chloro-2-(dimethylamino)-5-(2-methoxyphenyl)-7-methyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 403.87 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-(dimethylamino)-5-(2-methoxyphenyl)-7-methyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 15192306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).