(7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-5,7-dihydropteridin-6-one

C19H21F3N6O2 — CID 162165806

IUPAC(7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-5,7-dihydropteridin-6-one
SMILESCc1nc(CC2CC(Oc3cnc(C(F)(F)F)nc3)C2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C19H21F3N6O2/c1-9-15-16(28(3)10(2)17(29)27-15)26-14(25-9)6-11-4-12(5-11)30-13-7-23-18(24-8-13)19(20,21)22/h7-8,10-12H,4-6H2,1-3H3,(H,27,29)/t10-,11?,12?/m0/s1
InChIKeyZNCMGTKNFGBIMO-UNXYVOJBSA-N
MW422.41 g/mol
LogP2.77
Rot. Bonds4

About (7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-5,7-dihydropteridin-6-one

(7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-5,7-dihydropteridin-6-one (PubChem CID 162165806) has the molecular formula C19H21F3N6O2 and a molecular weight of 422.41 g/mol. Its IUPAC name is (7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-5,7-dihydropteridin-6-one
PubChem CID162165806
Molecular FormulaC19H21F3N6O2
Molecular Weight422.41 g/mol
Exact Mass422.17
IUPAC Name(7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-5,7-dihydropteridin-6-one
SMILESCc1nc(CC2CC(Oc3cnc(C(F)(F)F)nc3)C2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C19H21F3N6O2/c1-9-15-16(28(3)10(2)17(29)27-15)26-14(25-9)6-11-4-12(5-11)30-13-7-23-18(24-8-13)19(20,21)22/h7-8,10-12H,4-6H2,1-3H3,(H,27,29)/t10-,11?,12?/m0/s1
InChIKeyZNCMGTKNFGBIMO-UNXYVOJBSA-N
XLogP2.77
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-5,7-dihydropteridin-6-one (CID 162165806) is (7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-5,7-dihydropteridin-6-one is Cc1nc(CC2CC(Oc3cnc(C(F)(F)F)nc3)C2)nc2c1NC(=O)[C@H](C)N2C.
What is the InChIKey of (7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-5,7-dihydropteridin-6-one?
The InChIKey is ZNCMGTKNFGBIMO-UNXYVOJBSA-N. The full InChI is InChI=1S/C19H21F3N6O2/c1-9-15-16(28(3)10(2)17(29)27-15)26-14(25-9)6-11-4-12(5-11)30-13-7-23-18(24-8-13)19(20,21)22/h7-8,10-12H,4-6H2,1-3H3,(H,27,29)/t10-,11?,12?/m0/s1.
What are the key properties of (7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-5,7-dihydropteridin-6-one?
(7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-5,7-dihydropteridin-6-one has a molecular weight of 422.41 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 162165806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).