4-[4-(2,4-dichloro-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-methoxyphenyl]morpholine

C19H22Cl2N4O2 — CID 175988892

IUPAC4-[4-(2,4-dichloro-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-methoxyphenyl]morpholine
SMILESCOc1cc(N2CCOCC2)ccc1N1CC(C)(C)c2c(Cl)nc(Cl)nc21
InChIInChI=1S/C19H22Cl2N4O2/c1-19(2)11-25(17-15(19)16(20)22-18(21)23-17)13-5-4-12(10-14(13)26-3)24-6-8-27-9-7-24/h4-5,10H,6-9,11H2,1-3H3
InChIKeySICYRBRWUJXCSN-UHFFFAOYSA-N
MW409.32 g/mol
LogP4.06
Rot. Bonds3

About 4-[4-(2,4-dichloro-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-methoxyphenyl]morpholine

4-[4-(2,4-dichloro-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-methoxyphenyl]morpholine (PubChem CID 175988892) has the molecular formula C19H22Cl2N4O2 and a molecular weight of 409.32 g/mol. Its IUPAC name is 4-[4-(2,4-dichloro-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-methoxyphenyl]morpholine.

Molecular Properties

Compound Name4-[4-(2,4-dichloro-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-methoxyphenyl]morpholine
PubChem CID175988892
Molecular FormulaC19H22Cl2N4O2
Molecular Weight409.32 g/mol
Exact Mass408.11
IUPAC Name4-[4-(2,4-dichloro-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-methoxyphenyl]morpholine
SMILESCOc1cc(N2CCOCC2)ccc1N1CC(C)(C)c2c(Cl)nc(Cl)nc21
InChIInChI=1S/C19H22Cl2N4O2/c1-19(2)11-25(17-15(19)16(20)22-18(21)23-17)13-5-4-12(10-14(13)26-3)24-6-8-27-9-7-24/h4-5,10H,6-9,11H2,1-3H3
InChIKeySICYRBRWUJXCSN-UHFFFAOYSA-N
XLogP4.06
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-dichloro-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-methoxyphenyl]morpholine?
The IUPAC name of 4-[4-(2,4-dichloro-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-methoxyphenyl]morpholine (CID 175988892) is 4-[4-(2,4-dichloro-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-methoxyphenyl]morpholine.
What is the SMILES notation for 4-[4-(2,4-dichloro-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-methoxyphenyl]morpholine?
The canonical SMILES for 4-[4-(2,4-dichloro-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-methoxyphenyl]morpholine is COc1cc(N2CCOCC2)ccc1N1CC(C)(C)c2c(Cl)nc(Cl)nc21.
What is the InChIKey of 4-[4-(2,4-dichloro-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-methoxyphenyl]morpholine?
The InChIKey is SICYRBRWUJXCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N4O2/c1-19(2)11-25(17-15(19)16(20)22-18(21)23-17)13-5-4-12(10-14(13)26-3)24-6-8-27-9-7-24/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of 4-[4-(2,4-dichloro-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-methoxyphenyl]morpholine?
4-[4-(2,4-dichloro-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-methoxyphenyl]morpholine has a molecular weight of 409.32 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-dichloro-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-methoxyphenyl]morpholine is sourced from PubChem (CID 175988892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).