12-chloro-3-[4-(4,6-dimethylpyrimidin-2-yl)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene

C22H25ClN6 — CID 142791258

IUPAC12-chloro-3-[4-(4,6-dimethylpyrimidin-2-yl)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene
SMILESCc1cc(C)nc(C2CCC(c3n[nH]c4c3-c3ncc(Cl)cc3CNC4)CC2)n1
InChIInChI=1S/C22H25ClN6/c1-12-7-13(2)27-22(26-12)15-5-3-14(4-6-15)21-19-18(28-29-21)11-24-9-16-8-17(23)10-25-20(16)19/h7-8,10,14-15,24H,3-6,9,11H2,1-2H3,(H,28,29)
InChIKeyFTSVFRQXRRPGJP-UHFFFAOYSA-N
MW408.94 g/mol
LogP4.58
Rot. Bonds2

About 12-chloro-3-[4-(4,6-dimethylpyrimidin-2-yl)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene

12-chloro-3-[4-(4,6-dimethylpyrimidin-2-yl)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene (PubChem CID 142791258) has the molecular formula C22H25ClN6 and a molecular weight of 408.94 g/mol. Its IUPAC name is 12-chloro-3-[4-(4,6-dimethylpyrimidin-2-yl)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene.

Molecular Properties

Compound Name12-chloro-3-[4-(4,6-dimethylpyrimidin-2-yl)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene
PubChem CID142791258
Molecular FormulaC22H25ClN6
Molecular Weight408.94 g/mol
Exact Mass408.18
IUPAC Name12-chloro-3-[4-(4,6-dimethylpyrimidin-2-yl)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene
SMILESCc1cc(C)nc(C2CCC(c3n[nH]c4c3-c3ncc(Cl)cc3CNC4)CC2)n1
InChIInChI=1S/C22H25ClN6/c1-12-7-13(2)27-22(26-12)15-5-3-14(4-6-15)21-19-18(28-29-21)11-24-9-16-8-17(23)10-25-20(16)19/h7-8,10,14-15,24H,3-6,9,11H2,1-2H3,(H,28,29)
InChIKeyFTSVFRQXRRPGJP-UHFFFAOYSA-N
XLogP4.58
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.94
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 12-chloro-3-[4-(4,6-dimethylpyrimidin-2-yl)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-3-[4-(4,6-dimethylpyrimidin-2-yl)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene?
The IUPAC name of 12-chloro-3-[4-(4,6-dimethylpyrimidin-2-yl)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene (CID 142791258) is 12-chloro-3-[4-(4,6-dimethylpyrimidin-2-yl)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene.
What is the SMILES notation for 12-chloro-3-[4-(4,6-dimethylpyrimidin-2-yl)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene?
The canonical SMILES for 12-chloro-3-[4-(4,6-dimethylpyrimidin-2-yl)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene is Cc1cc(C)nc(C2CCC(c3n[nH]c4c3-c3ncc(Cl)cc3CNC4)CC2)n1.
What is the InChIKey of 12-chloro-3-[4-(4,6-dimethylpyrimidin-2-yl)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene?
The InChIKey is FTSVFRQXRRPGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6/c1-12-7-13(2)27-22(26-12)15-5-3-14(4-6-15)21-19-18(28-29-21)11-24-9-16-8-17(23)10-25-20(16)19/h7-8,10,14-15,24H,3-6,9,11H2,1-2H3,(H,28,29).
What are the key properties of 12-chloro-3-[4-(4,6-dimethylpyrimidin-2-yl)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene?
12-chloro-3-[4-(4,6-dimethylpyrimidin-2-yl)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene has a molecular weight of 408.94 g/mol, XLogP of 4.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-3-[4-(4,6-dimethylpyrimidin-2-yl)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene is sourced from PubChem (CID 142791258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).