(2S,3S)-1-(2-piperazin-1-ylquinazolin-4-yl)oxybutane-2,3-diol

C16H22N4O3 — CID 57153789

IUPAC(2S,3S)-1-(2-piperazin-1-ylquinazolin-4-yl)oxybutane-2,3-diol
SMILESC[C@H](O)[C@@H](O)COc1nc(N2CCNCC2)nc2ccccc12
InChIInChI=1S/C16H22N4O3/c1-11(21)14(22)10-23-15-12-4-2-3-5-13(12)18-16(19-15)20-8-6-17-7-9-20/h2-5,11,14,17,21-22H,6-10H2,1H3/t11-,14-/m0/s1
InChIKeySFCUSBUVMMYLAG-FZMZJTMJSA-N
MW318.38 g/mol
LogP0.16
Rot. Bonds5

About (2S,3S)-1-(2-piperazin-1-ylquinazolin-4-yl)oxybutane-2,3-diol

(2S,3S)-1-(2-piperazin-1-ylquinazolin-4-yl)oxybutane-2,3-diol (PubChem CID 57153789) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is (2S,3S)-1-(2-piperazin-1-ylquinazolin-4-yl)oxybutane-2,3-diol.

Molecular Properties

Compound Name(2S,3S)-1-(2-piperazin-1-ylquinazolin-4-yl)oxybutane-2,3-diol
PubChem CID57153789
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name(2S,3S)-1-(2-piperazin-1-ylquinazolin-4-yl)oxybutane-2,3-diol
SMILESC[C@H](O)[C@@H](O)COc1nc(N2CCNCC2)nc2ccccc12
InChIInChI=1S/C16H22N4O3/c1-11(21)14(22)10-23-15-12-4-2-3-5-13(12)18-16(19-15)20-8-6-17-7-9-20/h2-5,11,14,17,21-22H,6-10H2,1H3/t11-,14-/m0/s1
InChIKeySFCUSBUVMMYLAG-FZMZJTMJSA-N
XLogP0.16
TPSA90.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(2-piperazin-1-ylquinazolin-4-yl)oxybutane-2,3-diol?
The IUPAC name of (2S,3S)-1-(2-piperazin-1-ylquinazolin-4-yl)oxybutane-2,3-diol (CID 57153789) is (2S,3S)-1-(2-piperazin-1-ylquinazolin-4-yl)oxybutane-2,3-diol.
What is the SMILES notation for (2S,3S)-1-(2-piperazin-1-ylquinazolin-4-yl)oxybutane-2,3-diol?
The canonical SMILES for (2S,3S)-1-(2-piperazin-1-ylquinazolin-4-yl)oxybutane-2,3-diol is C[C@H](O)[C@@H](O)COc1nc(N2CCNCC2)nc2ccccc12.
What is the InChIKey of (2S,3S)-1-(2-piperazin-1-ylquinazolin-4-yl)oxybutane-2,3-diol?
The InChIKey is SFCUSBUVMMYLAG-FZMZJTMJSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-11(21)14(22)10-23-15-12-4-2-3-5-13(12)18-16(19-15)20-8-6-17-7-9-20/h2-5,11,14,17,21-22H,6-10H2,1H3/t11-,14-/m0/s1.
What are the key properties of (2S,3S)-1-(2-piperazin-1-ylquinazolin-4-yl)oxybutane-2,3-diol?
(2S,3S)-1-(2-piperazin-1-ylquinazolin-4-yl)oxybutane-2,3-diol has a molecular weight of 318.38 g/mol, XLogP of 0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(2-piperazin-1-ylquinazolin-4-yl)oxybutane-2,3-diol is sourced from PubChem (CID 57153789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).