5-methyl-6-morpholin-4-yl-2-[3-(oxiran-2-ylmethoxy)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine

C22H28N4O4 — CID 90425964

IUPAC5-methyl-6-morpholin-4-yl-2-[3-(oxiran-2-ylmethoxy)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine
SMILESCc1c(NC2CCOC2)nc(-c2cccc(OCC3CO3)c2)nc1N1CCOCC1
InChIInChI=1S/C22H28N4O4/c1-15-20(23-17-5-8-28-12-17)24-21(25-22(15)26-6-9-27-10-7-26)16-3-2-4-18(11-16)29-13-19-14-30-19/h2-4,11,17,19H,5-10,12-14H2,1H3,(H,23,24,25)
InChIKeyYJWBKXXPOGRGIV-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.27
Rot. Bonds7

About 5-methyl-6-morpholin-4-yl-2-[3-(oxiran-2-ylmethoxy)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine

5-methyl-6-morpholin-4-yl-2-[3-(oxiran-2-ylmethoxy)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine (PubChem CID 90425964) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 5-methyl-6-morpholin-4-yl-2-[3-(oxiran-2-ylmethoxy)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-methyl-6-morpholin-4-yl-2-[3-(oxiran-2-ylmethoxy)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine
PubChem CID90425964
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name5-methyl-6-morpholin-4-yl-2-[3-(oxiran-2-ylmethoxy)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine
SMILESCc1c(NC2CCOC2)nc(-c2cccc(OCC3CO3)c2)nc1N1CCOCC1
InChIInChI=1S/C22H28N4O4/c1-15-20(23-17-5-8-28-12-17)24-21(25-22(15)26-6-9-27-10-7-26)16-3-2-4-18(11-16)29-13-19-14-30-19/h2-4,11,17,19H,5-10,12-14H2,1H3,(H,23,24,25)
InChIKeyYJWBKXXPOGRGIV-UHFFFAOYSA-N
XLogP2.27
TPSA81.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-morpholin-4-yl-2-[3-(oxiran-2-ylmethoxy)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine?
The IUPAC name of 5-methyl-6-morpholin-4-yl-2-[3-(oxiran-2-ylmethoxy)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine (CID 90425964) is 5-methyl-6-morpholin-4-yl-2-[3-(oxiran-2-ylmethoxy)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-methyl-6-morpholin-4-yl-2-[3-(oxiran-2-ylmethoxy)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine?
The canonical SMILES for 5-methyl-6-morpholin-4-yl-2-[3-(oxiran-2-ylmethoxy)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine is Cc1c(NC2CCOC2)nc(-c2cccc(OCC3CO3)c2)nc1N1CCOCC1.
What is the InChIKey of 5-methyl-6-morpholin-4-yl-2-[3-(oxiran-2-ylmethoxy)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine?
The InChIKey is YJWBKXXPOGRGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-15-20(23-17-5-8-28-12-17)24-21(25-22(15)26-6-9-27-10-7-26)16-3-2-4-18(11-16)29-13-19-14-30-19/h2-4,11,17,19H,5-10,12-14H2,1H3,(H,23,24,25).
What are the key properties of 5-methyl-6-morpholin-4-yl-2-[3-(oxiran-2-ylmethoxy)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine?
5-methyl-6-morpholin-4-yl-2-[3-(oxiran-2-ylmethoxy)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine has a molecular weight of 412.49 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-morpholin-4-yl-2-[3-(oxiran-2-ylmethoxy)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 90425964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).