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

C25H27N5O — CID 163374668

IUPACacetonitrile;2-ethenyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine
SMILESC=Cc1nc2c(c(N3CCNCC3)n1)CCC(c1cccc3ccccc13)O2.CC#N
InChIInChI=1S/C23H24N4O.C2H3N/c1-2-21-25-22(27-14-12-24-13-15-27)19-10-11-20(28-23(19)26-21)18-9-5-7-16-6-3-4-8-17(16)18;1-2-3/h2-9,20,24H,1,10-15H2;1H3
InChIKeyQXRSAAHAUGMEEA-UHFFFAOYSA-N
MW413.53 g/mol
LogP4.28
Rot. Bonds3

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

acetonitrile;2-ethenyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine (PubChem CID 163374668) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is acetonitrile;2-ethenyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine.

Molecular Properties

Compound Nameacetonitrile;2-ethenyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine
PubChem CID163374668
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Nameacetonitrile;2-ethenyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine
SMILESC=Cc1nc2c(c(N3CCNCC3)n1)CCC(c1cccc3ccccc13)O2.CC#N
InChIInChI=1S/C23H24N4O.C2H3N/c1-2-21-25-22(27-14-12-24-13-15-27)19-10-11-20(28-23(19)26-21)18-9-5-7-16-6-3-4-8-17(16)18;1-2-3/h2-9,20,24H,1,10-15H2;1H3
InChIKeyQXRSAAHAUGMEEA-UHFFFAOYSA-N
XLogP4.28
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-ethenyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine?
The IUPAC name of acetonitrile;2-ethenyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine (CID 163374668) is acetonitrile;2-ethenyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine.
What is the SMILES notation for acetonitrile;2-ethenyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine?
The canonical SMILES for acetonitrile;2-ethenyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine is C=Cc1nc2c(c(N3CCNCC3)n1)CCC(c1cccc3ccccc13)O2.CC#N.
What is the InChIKey of acetonitrile;2-ethenyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine?
The InChIKey is QXRSAAHAUGMEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O.C2H3N/c1-2-21-25-22(27-14-12-24-13-15-27)19-10-11-20(28-23(19)26-21)18-9-5-7-16-6-3-4-8-17(16)18;1-2-3/h2-9,20,24H,1,10-15H2;1H3.
What are the key properties of acetonitrile;2-ethenyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine?
acetonitrile;2-ethenyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine has a molecular weight of 413.53 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-ethenyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine is sourced from PubChem (CID 163374668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).