acetonitrile;6-methyl-2-methylsulfanyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine

C25H29N5OS — CID 163374723

IUPACacetonitrile;6-methyl-2-methylsulfanyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine
SMILESCC#N.CSc1nc2c(c(N3CCNCC3)n1)CC(C)C(c1cccc3ccccc13)O2
InChIInChI=1S/C23H26N4OS.C2H3N/c1-15-14-19-21(27-12-10-24-11-13-27)25-23(29-2)26-22(19)28-20(15)18-9-5-7-16-6-3-4-8-17(16)18;1-2-3/h3-9,15,20,24H,10-14H2,1-2H3;1H3
InChIKeyUEDYGHLFZOMKKY-UHFFFAOYSA-N
MW447.61 g/mol
LogP4.60
Rot. Bonds3

About acetonitrile;6-methyl-2-methylsulfanyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine

acetonitrile;6-methyl-2-methylsulfanyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine (PubChem CID 163374723) has the molecular formula C25H29N5OS and a molecular weight of 447.61 g/mol. Its IUPAC name is acetonitrile;6-methyl-2-methylsulfanyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine.

Molecular Properties

Compound Nameacetonitrile;6-methyl-2-methylsulfanyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine
PubChem CID163374723
Molecular FormulaC25H29N5OS
Molecular Weight447.61 g/mol
Exact Mass447.21
IUPAC Nameacetonitrile;6-methyl-2-methylsulfanyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine
SMILESCC#N.CSc1nc2c(c(N3CCNCC3)n1)CC(C)C(c1cccc3ccccc13)O2
InChIInChI=1S/C23H26N4OS.C2H3N/c1-15-14-19-21(27-12-10-24-11-13-27)25-23(29-2)26-22(19)28-20(15)18-9-5-7-16-6-3-4-8-17(16)18;1-2-3/h3-9,15,20,24H,10-14H2,1-2H3;1H3
InChIKeyUEDYGHLFZOMKKY-UHFFFAOYSA-N
XLogP4.60
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;6-methyl-2-methylsulfanyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine?
The IUPAC name of acetonitrile;6-methyl-2-methylsulfanyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine (CID 163374723) is acetonitrile;6-methyl-2-methylsulfanyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine.
What is the SMILES notation for acetonitrile;6-methyl-2-methylsulfanyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine?
The canonical SMILES for acetonitrile;6-methyl-2-methylsulfanyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine is CC#N.CSc1nc2c(c(N3CCNCC3)n1)CC(C)C(c1cccc3ccccc13)O2.
What is the InChIKey of acetonitrile;6-methyl-2-methylsulfanyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine?
The InChIKey is UEDYGHLFZOMKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS.C2H3N/c1-15-14-19-21(27-12-10-24-11-13-27)25-23(29-2)26-22(19)28-20(15)18-9-5-7-16-6-3-4-8-17(16)18;1-2-3/h3-9,15,20,24H,10-14H2,1-2H3;1H3.
What are the key properties of acetonitrile;6-methyl-2-methylsulfanyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine?
acetonitrile;6-methyl-2-methylsulfanyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine has a molecular weight of 447.61 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;6-methyl-2-methylsulfanyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine is sourced from PubChem (CID 163374723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).