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

C24H25N5O3 — CID 163374658

IUPACacetonitrile;7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxylic acid
SMILESCC#N.O=C(O)c1nc2c(c(N3CCNCC3)n1)CCC(c1cccc3ccccc13)O2
InChIInChI=1S/C22H22N4O3.C2H3N/c27-22(28)19-24-20(26-12-10-23-11-13-26)17-8-9-18(29-21(17)25-19)16-7-3-5-14-4-1-2-6-15(14)16;1-2-3/h1-7,18,23H,8-13H2,(H,27,28);1H3
InChIKeyMFAHYEGZLCLYOB-UHFFFAOYSA-N
MW431.50 g/mol
LogP3.33
Rot. Bonds3

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

acetonitrile;7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxylic acid (PubChem CID 163374658) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is acetonitrile;7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Nameacetonitrile;7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxylic acid
PubChem CID163374658
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Nameacetonitrile;7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxylic acid
SMILESCC#N.O=C(O)c1nc2c(c(N3CCNCC3)n1)CCC(c1cccc3ccccc13)O2
InChIInChI=1S/C22H22N4O3.C2H3N/c27-22(28)19-24-20(26-12-10-23-11-13-26)17-8-9-18(29-21(17)25-19)16-7-3-5-14-4-1-2-6-15(14)16;1-2-3/h1-7,18,23H,8-13H2,(H,27,28);1H3
InChIKeyMFAHYEGZLCLYOB-UHFFFAOYSA-N
XLogP3.33
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxylic acid?
The IUPAC name of acetonitrile;7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxylic acid (CID 163374658) is acetonitrile;7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxylic acid.
What is the SMILES notation for acetonitrile;7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxylic acid?
The canonical SMILES for acetonitrile;7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxylic acid is CC#N.O=C(O)c1nc2c(c(N3CCNCC3)n1)CCC(c1cccc3ccccc13)O2.
What is the InChIKey of acetonitrile;7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxylic acid?
The InChIKey is MFAHYEGZLCLYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3.C2H3N/c27-22(28)19-24-20(26-12-10-23-11-13-26)17-8-9-18(29-21(17)25-19)16-7-3-5-14-4-1-2-6-15(14)16;1-2-3/h1-7,18,23H,8-13H2,(H,27,28);1H3.
What are the key properties of acetonitrile;7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxylic acid?
acetonitrile;7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxylic acid has a molecular weight of 431.50 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 163374658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).