(2R,6S)-4-[6-[6-(1-ethylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine

C23H28N4O2 — CID 147343969

IUPAC(2R,6S)-4-[6-[6-(1-ethylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
SMILESCCC1(Oc2ccc3c(c2)C(c2cc(N4C[C@@H](C)O[C@@H](C)C4)ncn2)=NC3)CC1
InChIInChI=1S/C23H28N4O2/c1-4-23(7-8-23)29-18-6-5-17-11-24-22(19(17)9-18)20-10-21(26-14-25-20)27-12-15(2)28-16(3)13-27/h5-6,9-10,14-16H,4,7-8,11-13H2,1-3H3/t15-,16+
InChIKeyDEBJHWONURMRHM-IYBDPMFKSA-N
MW392.50 g/mol
LogP3.76
Rot. Bonds5

About (2R,6S)-4-[6-[6-(1-ethylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine

(2R,6S)-4-[6-[6-(1-ethylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine (PubChem CID 147343969) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is (2R,6S)-4-[6-[6-(1-ethylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2R,6S)-4-[6-[6-(1-ethylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
PubChem CID147343969
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name(2R,6S)-4-[6-[6-(1-ethylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
SMILESCCC1(Oc2ccc3c(c2)C(c2cc(N4C[C@@H](C)O[C@@H](C)C4)ncn2)=NC3)CC1
InChIInChI=1S/C23H28N4O2/c1-4-23(7-8-23)29-18-6-5-17-11-24-22(19(17)9-18)20-10-21(26-14-25-20)27-12-15(2)28-16(3)13-27/h5-6,9-10,14-16H,4,7-8,11-13H2,1-3H3/t15-,16+
InChIKeyDEBJHWONURMRHM-IYBDPMFKSA-N
XLogP3.76
TPSA59.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[6-[3-(1-ethylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
CID 123572886
4-[6-[6-[1-(methoxymethyl)cyclopropyl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine
CID 161078113
[1-[[3-(6-morpholin-4-ylpyrimidin-4-yl)-1H-isoindol-5-yl]oxy]cyclopropyl]methanol
CID 158752701
(2R,6S)-2,6-dimethyl-4-[6-[6-(1H-pyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine
CID 158740441
5-(1-methylcyclopropyl)oxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole
CID 147980565
2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-ethylcyclopropyl)oxyaniline;molecular hydrogen
CID 144694886
3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole
CID 159514532
1-ethyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-2-one
CID 149010035
1-[6-[3-(1-ethylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]pyrrolidin-3-amine
CID 123799137
(2S,6R)-2,6-dimethyl-4-[6-[6-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine
CID 159914109
2-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 158121251
(2S,6R)-2,6-dimethyl-4-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]morpholine
CID 158298103

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-[6-[6-(1-ethylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine?
The IUPAC name of (2R,6S)-4-[6-[6-(1-ethylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine (CID 147343969) is (2R,6S)-4-[6-[6-(1-ethylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine.
What is the SMILES notation for (2R,6S)-4-[6-[6-(1-ethylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine?
The canonical SMILES for (2R,6S)-4-[6-[6-(1-ethylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine is CCC1(Oc2ccc3c(c2)C(c2cc(N4C[C@@H](C)O[C@@H](C)C4)ncn2)=NC3)CC1.
What is the InChIKey of (2R,6S)-4-[6-[6-(1-ethylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine?
The InChIKey is DEBJHWONURMRHM-IYBDPMFKSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-4-23(7-8-23)29-18-6-5-17-11-24-22(19(17)9-18)20-10-21(26-14-25-20)27-12-15(2)28-16(3)13-27/h5-6,9-10,14-16H,4,7-8,11-13H2,1-3H3/t15-,16+.
What are the key properties of (2R,6S)-4-[6-[6-(1-ethylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine?
(2R,6S)-4-[6-[6-(1-ethylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine has a molecular weight of 392.50 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-[6-[6-(1-ethylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine is sourced from PubChem (CID 147343969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).