4-[2,5-diethyl-4-[1-(4-methoxyphenyl)propyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile

C27H34N6O2 — CID 160888972

IUPAC4-[2,5-diethyl-4-[1-(4-methoxyphenyl)propyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
SMILESCCC1CN(C(CC)c2ccc(OC)cc2)C(CC)CN1c1nc(=O)n(C)c2ccc(C#N)nc12
InChIInChI=1S/C27H34N6O2/c1-6-20-17-33(26-25-24(31(4)27(34)30-26)14-11-19(15-28)29-25)21(7-2)16-32(20)23(8-3)18-9-12-22(35-5)13-10-18/h9-14,20-21,23H,6-8,16-17H2,1-5H3
InChIKeySNZWDSLQGLKWQK-UHFFFAOYSA-N
MW474.61 g/mol
LogP4.04
Rot. Bonds7

About 4-[2,5-diethyl-4-[1-(4-methoxyphenyl)propyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile

4-[2,5-diethyl-4-[1-(4-methoxyphenyl)propyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile (PubChem CID 160888972) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 4-[2,5-diethyl-4-[1-(4-methoxyphenyl)propyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name4-[2,5-diethyl-4-[1-(4-methoxyphenyl)propyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
PubChem CID160888972
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC Name4-[2,5-diethyl-4-[1-(4-methoxyphenyl)propyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
SMILESCCC1CN(C(CC)c2ccc(OC)cc2)C(CC)CN1c1nc(=O)n(C)c2ccc(C#N)nc12
InChIInChI=1S/C27H34N6O2/c1-6-20-17-33(26-25-24(31(4)27(34)30-26)14-11-19(15-28)29-25)21(7-2)16-32(20)23(8-3)18-9-12-22(35-5)13-10-18/h9-14,20-21,23H,6-8,16-17H2,1-5H3
InChIKeySNZWDSLQGLKWQK-UHFFFAOYSA-N
XLogP4.04
TPSA87.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2,5-diethyl-4-[1-(4-methoxyphenyl)propyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile?
The IUPAC name of 4-[2,5-diethyl-4-[1-(4-methoxyphenyl)propyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile (CID 160888972) is 4-[2,5-diethyl-4-[1-(4-methoxyphenyl)propyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 4-[2,5-diethyl-4-[1-(4-methoxyphenyl)propyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 4-[2,5-diethyl-4-[1-(4-methoxyphenyl)propyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile is CCC1CN(C(CC)c2ccc(OC)cc2)C(CC)CN1c1nc(=O)n(C)c2ccc(C#N)nc12.
What is the InChIKey of 4-[2,5-diethyl-4-[1-(4-methoxyphenyl)propyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile?
The InChIKey is SNZWDSLQGLKWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-6-20-17-33(26-25-24(31(4)27(34)30-26)14-11-19(15-28)29-25)21(7-2)16-32(20)23(8-3)18-9-12-22(35-5)13-10-18/h9-14,20-21,23H,6-8,16-17H2,1-5H3.
What are the key properties of 4-[2,5-diethyl-4-[1-(4-methoxyphenyl)propyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile?
4-[2,5-diethyl-4-[1-(4-methoxyphenyl)propyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile has a molecular weight of 474.61 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-diethyl-4-[1-(4-methoxyphenyl)propyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 160888972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).