3-N-[5-(cyclohexen-1-yl)-4H-pyrimidin-4-id-2-yl]cyclohexa-1,3-diene-1,3-diamine;ethane;bis(yttrium)

C20H30N4Y2-2 — CID 153343448

IUPAC3-N-[5-(cyclohexen-1-yl)-4H-pyrimidin-4-id-2-yl]cyclohexa-1,3-diene-1,3-diamine;ethane;bis(yttrium)
SMILESCC.CC.NC1=CC(Nc2n[c-]c(C3=CCCCC3)cn2)=[C-]CC1.[Y].[Y]
InChIInChI=1S/C16H18N4.2C2H6.2Y/c17-14-7-4-8-15(9-14)20-16-18-10-13(11-19-16)12-5-2-1-3-6-12;2*1-2;;/h5,9-10H,1-4,6-7,17H2,(H,18,19,20);2*1-2H3;;/q-2;;;;
InChIKeyUHZPKWTTZSRCFG-UHFFFAOYSA-N
MW504.30 g/mol
LogP5.02
Rot. Bonds3

About 3-N-[5-(cyclohexen-1-yl)-4H-pyrimidin-4-id-2-yl]cyclohexa-1,3-diene-1,3-diamine;ethane;bis(yttrium)

3-N-[5-(cyclohexen-1-yl)-4H-pyrimidin-4-id-2-yl]cyclohexa-1,3-diene-1,3-diamine;ethane;bis(yttrium) (PubChem CID 153343448) has the molecular formula C20H30N4Y2-2 and a molecular weight of 504.30 g/mol. Its IUPAC name is 3-N-[5-(cyclohexen-1-yl)-4H-pyrimidin-4-id-2-yl]cyclohexa-1,3-diene-1,3-diamine;ethane;bis(yttrium).

Molecular Properties

Compound Name3-N-[5-(cyclohexen-1-yl)-4H-pyrimidin-4-id-2-yl]cyclohexa-1,3-diene-1,3-diamine;ethane;bis(yttrium)
PubChem CID153343448
Molecular FormulaC20H30N4Y2-2
Molecular Weight504.30 g/mol
Exact Mass504.06
IUPAC Name3-N-[5-(cyclohexen-1-yl)-4H-pyrimidin-4-id-2-yl]cyclohexa-1,3-diene-1,3-diamine;ethane;bis(yttrium)
SMILESCC.CC.NC1=CC(Nc2n[c-]c(C3=CCCCC3)cn2)=[C-]CC1.[Y].[Y]
InChIInChI=1S/C16H18N4.2C2H6.2Y/c17-14-7-4-8-15(9-14)20-16-18-10-13(11-19-16)12-5-2-1-3-6-12;2*1-2;;/h5,9-10H,1-4,6-7,17H2,(H,18,19,20);2*1-2H3;;/q-2;;;;
InChIKeyUHZPKWTTZSRCFG-UHFFFAOYSA-N
XLogP5.02
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.30
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(2E)-4-N-[5-(cyclohexen-1-yl)-4H-pyrimidin-4-id-2-yl]hepta-2,4,6-triene-2,4-diamine;ethane;bis(yttrium)
CID 153343443
(3E)-5-N-[5-(cyclohexen-1-ylmethyl)-4H-pyrimidin-4-id-2-yl]octa-1,3,5,7-tetraene-3,5-diamine;ethane;bis(yttrium)
CID 153343461

Frequently Asked Questions

What is the IUPAC name of 3-N-[5-(cyclohexen-1-yl)-4H-pyrimidin-4-id-2-yl]cyclohexa-1,3-diene-1,3-diamine;ethane;bis(yttrium)?
The IUPAC name of 3-N-[5-(cyclohexen-1-yl)-4H-pyrimidin-4-id-2-yl]cyclohexa-1,3-diene-1,3-diamine;ethane;bis(yttrium) (CID 153343448) is 3-N-[5-(cyclohexen-1-yl)-4H-pyrimidin-4-id-2-yl]cyclohexa-1,3-diene-1,3-diamine;ethane;bis(yttrium).
What is the SMILES notation for 3-N-[5-(cyclohexen-1-yl)-4H-pyrimidin-4-id-2-yl]cyclohexa-1,3-diene-1,3-diamine;ethane;bis(yttrium)?
The canonical SMILES for 3-N-[5-(cyclohexen-1-yl)-4H-pyrimidin-4-id-2-yl]cyclohexa-1,3-diene-1,3-diamine;ethane;bis(yttrium) is CC.CC.NC1=CC(Nc2n[c-]c(C3=CCCCC3)cn2)=[C-]CC1.[Y].[Y].
What is the InChIKey of 3-N-[5-(cyclohexen-1-yl)-4H-pyrimidin-4-id-2-yl]cyclohexa-1,3-diene-1,3-diamine;ethane;bis(yttrium)?
The InChIKey is UHZPKWTTZSRCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4.2C2H6.2Y/c17-14-7-4-8-15(9-14)20-16-18-10-13(11-19-16)12-5-2-1-3-6-12;2*1-2;;/h5,9-10H,1-4,6-7,17H2,(H,18,19,20);2*1-2H3;;/q-2;;;;.
What are the key properties of 3-N-[5-(cyclohexen-1-yl)-4H-pyrimidin-4-id-2-yl]cyclohexa-1,3-diene-1,3-diamine;ethane;bis(yttrium)?
3-N-[5-(cyclohexen-1-yl)-4H-pyrimidin-4-id-2-yl]cyclohexa-1,3-diene-1,3-diamine;ethane;bis(yttrium) has a molecular weight of 504.30 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[5-(cyclohexen-1-yl)-4H-pyrimidin-4-id-2-yl]cyclohexa-1,3-diene-1,3-diamine;ethane;bis(yttrium) is sourced from PubChem (CID 153343448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).