ethyl 4-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-7-methyl-5-phenyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate

C30H35N5O3 — CID 15192287

IUPACethyl 4-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-7-methyl-5-phenyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Oc2nc(N(C)C)nc(N3CCN(Cc4ccccc4)CC3)c2C1c1ccccc1
InChIInChI=1S/C30H35N5O3/c1-5-37-29(36)24-21(2)38-28-26(25(24)23-14-10-7-11-15-23)27(31-30(32-28)33(3)4)35-18-16-34(17-19-35)20-22-12-8-6-9-13-22/h6-15,25H,5,16-20H2,1-4H3
InChIKeyCEDWOXZWRFAURS-UHFFFAOYSA-N
MW513.64 g/mol
LogP4.23
Rot. Bonds7

About ethyl 4-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-7-methyl-5-phenyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate

ethyl 4-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-7-methyl-5-phenyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate (PubChem CID 15192287) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is ethyl 4-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-7-methyl-5-phenyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-7-methyl-5-phenyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate
PubChem CID15192287
Molecular FormulaC30H35N5O3
Molecular Weight513.64 g/mol
Exact Mass513.27
IUPAC Nameethyl 4-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-7-methyl-5-phenyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Oc2nc(N(C)C)nc(N3CCN(Cc4ccccc4)CC3)c2C1c1ccccc1
InChIInChI=1S/C30H35N5O3/c1-5-37-29(36)24-21(2)38-28-26(25(24)23-14-10-7-11-15-23)27(31-30(32-28)33(3)4)35-18-16-34(17-19-35)20-22-12-8-6-9-13-22/h6-15,25H,5,16-20H2,1-4H3
InChIKeyCEDWOXZWRFAURS-UHFFFAOYSA-N
XLogP4.23
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-7-methyl-5-phenyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-7-methyl-5-phenyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate (CID 15192287) is ethyl 4-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-7-methyl-5-phenyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-7-methyl-5-phenyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-7-methyl-5-phenyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Oc2nc(N(C)C)nc(N3CCN(Cc4ccccc4)CC3)c2C1c1ccccc1.
What is the InChIKey of ethyl 4-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-7-methyl-5-phenyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is CEDWOXZWRFAURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-5-37-29(36)24-21(2)38-28-26(25(24)23-14-10-7-11-15-23)27(31-30(32-28)33(3)4)35-18-16-34(17-19-35)20-22-12-8-6-9-13-22/h6-15,25H,5,16-20H2,1-4H3.
What are the key properties of ethyl 4-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-7-methyl-5-phenyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-7-methyl-5-phenyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 513.64 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-7-methyl-5-phenyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 15192287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).