(3R,5R)-3,5-dimethyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine

C22H26N4O2 — CID 146727544

IUPAC(3R,5R)-3,5-dimethyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine
SMILESC[C@@H]1COC[C@@H](C)N1c1cc(C2=NCc3ccc(OC4(C)CC4)cc32)ncn1
InChIInChI=1S/C22H26N4O2/c1-14-11-27-12-15(2)26(14)20-9-19(24-13-25-20)21-18-8-17(28-22(3)6-7-22)5-4-16(18)10-23-21/h4-5,8-9,13-15H,6-7,10-12H2,1-3H3/t14-,15-/m1/s1
InChIKeyRGTXNJKGAAIRID-HUUCEWRRSA-N
MW378.48 g/mol
LogP3.37
Rot. Bonds4

About (3R,5R)-3,5-dimethyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine

(3R,5R)-3,5-dimethyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine (PubChem CID 146727544) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is (3R,5R)-3,5-dimethyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name(3R,5R)-3,5-dimethyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine
PubChem CID146727544
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name(3R,5R)-3,5-dimethyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine
SMILESC[C@@H]1COC[C@@H](C)N1c1cc(C2=NCc3ccc(OC4(C)CC4)cc32)ncn1
InChIInChI=1S/C22H26N4O2/c1-14-11-27-12-15(2)26(14)20-9-19(24-13-25-20)21-18-8-17(28-22(3)6-7-22)5-4-16(18)10-23-21/h4-5,8-9,13-15H,6-7,10-12H2,1-3H3/t14-,15-/m1/s1
InChIKeyRGTXNJKGAAIRID-HUUCEWRRSA-N
XLogP3.37
TPSA59.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3,5-dimethyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine?
The IUPAC name of (3R,5R)-3,5-dimethyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine (CID 146727544) is (3R,5R)-3,5-dimethyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine.
What is the SMILES notation for (3R,5R)-3,5-dimethyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine?
The canonical SMILES for (3R,5R)-3,5-dimethyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine is C[C@@H]1COC[C@@H](C)N1c1cc(C2=NCc3ccc(OC4(C)CC4)cc32)ncn1.
What is the InChIKey of (3R,5R)-3,5-dimethyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine?
The InChIKey is RGTXNJKGAAIRID-HUUCEWRRSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-14-11-27-12-15(2)26(14)20-9-19(24-13-25-20)21-18-8-17(28-22(3)6-7-22)5-4-16(18)10-23-21/h4-5,8-9,13-15H,6-7,10-12H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of (3R,5R)-3,5-dimethyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine?
(3R,5R)-3,5-dimethyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine has a molecular weight of 378.48 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3,5-dimethyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 146727544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).