methyl 4-(4-chlorophenyl)-2-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C17H18ClN3O2 — CID 134792001

IUPACmethyl 4-(4-chlorophenyl)-2-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCCc1nc2c(c(-c3ccc(Cl)cc3)n1)CN(C(=O)OC)CC2
InChIInChI=1S/C17H18ClN3O2/c1-3-15-19-14-8-9-21(17(22)23-2)10-13(14)16(20-15)11-4-6-12(18)7-5-11/h4-7H,3,8-10H2,1-2H3
InChIKeyBCSHTMUSSHWBIT-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.48
Rot. Bonds2

About methyl 4-(4-chlorophenyl)-2-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

methyl 4-(4-chlorophenyl)-2-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 134792001) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-2-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-2-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID134792001
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Namemethyl 4-(4-chlorophenyl)-2-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCCc1nc2c(c(-c3ccc(Cl)cc3)n1)CN(C(=O)OC)CC2
InChIInChI=1S/C17H18ClN3O2/c1-3-15-19-14-8-9-21(17(22)23-2)10-13(14)16(20-15)11-4-6-12(18)7-5-11/h4-7H,3,8-10H2,1-2H3
InChIKeyBCSHTMUSSHWBIT-UHFFFAOYSA-N
XLogP3.48
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-(4-chlorophenyl)-2-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-2-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-(4-chlorophenyl)-2-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 134792001) is methyl 4-(4-chlorophenyl)-2-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-2-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-2-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is CCc1nc2c(c(-c3ccc(Cl)cc3)n1)CN(C(=O)OC)CC2.
What is the InChIKey of methyl 4-(4-chlorophenyl)-2-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is BCSHTMUSSHWBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c1-3-15-19-14-8-9-21(17(22)23-2)10-13(14)16(20-15)11-4-6-12(18)7-5-11/h4-7H,3,8-10H2,1-2H3.
What are the key properties of methyl 4-(4-chlorophenyl)-2-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
methyl 4-(4-chlorophenyl)-2-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 331.80 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)-2-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 134792001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).