7-(cyclopropylmethyl)-1-[[4-hydroxy-1-methyl-4-(trifluoromethyl)cyclohexyl]methyl]-3H-purine-2,6-dione

C18H23F3N4O3 — CID 121279325

IUPAC7-(cyclopropylmethyl)-1-[[4-hydroxy-1-methyl-4-(trifluoromethyl)cyclohexyl]methyl]-3H-purine-2,6-dione
SMILESCC1(Cn2c(=O)[nH]c3ncn(CC4CC4)c3c2=O)CCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C18H23F3N4O3/c1-16(4-6-17(28,7-5-16)18(19,20)21)9-25-14(26)12-13(23-15(25)27)22-10-24(12)8-11-2-3-11/h10-11,28H,2-9H2,1H3,(H,23,27)
InChIKeyRCLZXFCVGOPHDM-UHFFFAOYSA-N
MW400.40 g/mol
LogP2.17
Rot. Bonds4

About 7-(cyclopropylmethyl)-1-[[4-hydroxy-1-methyl-4-(trifluoromethyl)cyclohexyl]methyl]-3H-purine-2,6-dione

7-(cyclopropylmethyl)-1-[[4-hydroxy-1-methyl-4-(trifluoromethyl)cyclohexyl]methyl]-3H-purine-2,6-dione (PubChem CID 121279325) has the molecular formula C18H23F3N4O3 and a molecular weight of 400.40 g/mol. Its IUPAC name is 7-(cyclopropylmethyl)-1-[[4-hydroxy-1-methyl-4-(trifluoromethyl)cyclohexyl]methyl]-3H-purine-2,6-dione.

Molecular Properties

Compound Name7-(cyclopropylmethyl)-1-[[4-hydroxy-1-methyl-4-(trifluoromethyl)cyclohexyl]methyl]-3H-purine-2,6-dione
PubChem CID121279325
Molecular FormulaC18H23F3N4O3
Molecular Weight400.40 g/mol
Exact Mass400.17
IUPAC Name7-(cyclopropylmethyl)-1-[[4-hydroxy-1-methyl-4-(trifluoromethyl)cyclohexyl]methyl]-3H-purine-2,6-dione
SMILESCC1(Cn2c(=O)[nH]c3ncn(CC4CC4)c3c2=O)CCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C18H23F3N4O3/c1-16(4-6-17(28,7-5-16)18(19,20)21)9-25-14(26)12-13(23-15(25)27)22-10-24(12)8-11-2-3-11/h10-11,28H,2-9H2,1H3,(H,23,27)
InChIKeyRCLZXFCVGOPHDM-UHFFFAOYSA-N
XLogP2.17
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylmethyl)-1-[[4-hydroxy-1-methyl-4-(trifluoromethyl)cyclohexyl]methyl]-3H-purine-2,6-dione?
The IUPAC name of 7-(cyclopropylmethyl)-1-[[4-hydroxy-1-methyl-4-(trifluoromethyl)cyclohexyl]methyl]-3H-purine-2,6-dione (CID 121279325) is 7-(cyclopropylmethyl)-1-[[4-hydroxy-1-methyl-4-(trifluoromethyl)cyclohexyl]methyl]-3H-purine-2,6-dione.
What is the SMILES notation for 7-(cyclopropylmethyl)-1-[[4-hydroxy-1-methyl-4-(trifluoromethyl)cyclohexyl]methyl]-3H-purine-2,6-dione?
The canonical SMILES for 7-(cyclopropylmethyl)-1-[[4-hydroxy-1-methyl-4-(trifluoromethyl)cyclohexyl]methyl]-3H-purine-2,6-dione is CC1(Cn2c(=O)[nH]c3ncn(CC4CC4)c3c2=O)CCC(O)(C(F)(F)F)CC1.
What is the InChIKey of 7-(cyclopropylmethyl)-1-[[4-hydroxy-1-methyl-4-(trifluoromethyl)cyclohexyl]methyl]-3H-purine-2,6-dione?
The InChIKey is RCLZXFCVGOPHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O3/c1-16(4-6-17(28,7-5-16)18(19,20)21)9-25-14(26)12-13(23-15(25)27)22-10-24(12)8-11-2-3-11/h10-11,28H,2-9H2,1H3,(H,23,27).
What are the key properties of 7-(cyclopropylmethyl)-1-[[4-hydroxy-1-methyl-4-(trifluoromethyl)cyclohexyl]methyl]-3H-purine-2,6-dione?
7-(cyclopropylmethyl)-1-[[4-hydroxy-1-methyl-4-(trifluoromethyl)cyclohexyl]methyl]-3H-purine-2,6-dione has a molecular weight of 400.40 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropylmethyl)-1-[[4-hydroxy-1-methyl-4-(trifluoromethyl)cyclohexyl]methyl]-3H-purine-2,6-dione is sourced from PubChem (CID 121279325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).