CID 58198198

C21H25N5O2 — CID 58198198

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(-c3cnccn3)cc1C21N=C(N)N(C)O1
InChIInChI=1S/C21H25N5O2/c1-26-19(22)25-21(28-26)17-11-14(18-13-23-9-10-24-18)3-4-15(17)12-20(21)7-5-16(27-2)6-8-20/h3-4,9-11,13,16H,5-8,12H2,1-2H3,(H2,22,25)
InChIKeyAPYZHABPRFFPDY-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.62
Rot. Bonds2

About CID 58198198

CID 58198198 (PubChem CID 58198198) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol.

Molecular Properties

Compound NameCID 58198198
PubChem CID58198198
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(-c3cnccn3)cc1C21N=C(N)N(C)O1
InChIInChI=1S/C21H25N5O2/c1-26-19(22)25-21(28-26)17-11-14(18-13-23-9-10-24-18)3-4-15(17)12-20(21)7-5-16(27-2)6-8-20/h3-4,9-11,13,16H,5-8,12H2,1-2H3,(H2,22,25)
InChIKeyAPYZHABPRFFPDY-UHFFFAOYSA-N
XLogP2.62
TPSA85.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 58198198?
The IUPAC name of CID 58198198 (CID 58198198) is not available.
What is the SMILES notation for CID 58198198?
The canonical SMILES for CID 58198198 is COC1CCC2(CC1)Cc1ccc(-c3cnccn3)cc1C21N=C(N)N(C)O1.
What is the InChIKey of CID 58198198?
The InChIKey is APYZHABPRFFPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-26-19(22)25-21(28-26)17-11-14(18-13-23-9-10-24-18)3-4-15(17)12-20(21)7-5-16(27-2)6-8-20/h3-4,9-11,13,16H,5-8,12H2,1-2H3,(H2,22,25).
What are the key properties of CID 58198198?
CID 58198198 has a molecular weight of 379.46 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58198198 is sourced from PubChem (CID 58198198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).