5-[4-methoxy-5-[3-[(methylideneamino)methyl]phenyl]-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine

C22H25N5O2 — CID 139460674

IUPAC5-[4-methoxy-5-[3-[(methylideneamino)methyl]phenyl]-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine
SMILESC=NCc1cccc(-c2cc(Oc3cnc(N)nc3N)c(C(C)C)cc2OC)c1
InChIInChI=1S/C22H25N5O2/c1-13(2)16-9-18(28-4)17(15-7-5-6-14(8-15)11-25-3)10-19(16)29-20-12-26-22(24)27-21(20)23/h5-10,12-13H,3,11H2,1-2,4H3,(H4,23,24,26,27)
InChIKeyHISKZZPLOLTGNW-UHFFFAOYSA-N
MW391.48 g/mol
LogP4.43
Rot. Bonds7

About 5-[4-methoxy-5-[3-[(methylideneamino)methyl]phenyl]-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine

5-[4-methoxy-5-[3-[(methylideneamino)methyl]phenyl]-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine (PubChem CID 139460674) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 5-[4-methoxy-5-[3-[(methylideneamino)methyl]phenyl]-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[4-methoxy-5-[3-[(methylideneamino)methyl]phenyl]-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine
PubChem CID139460674
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name5-[4-methoxy-5-[3-[(methylideneamino)methyl]phenyl]-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine
SMILESC=NCc1cccc(-c2cc(Oc3cnc(N)nc3N)c(C(C)C)cc2OC)c1
InChIInChI=1S/C22H25N5O2/c1-13(2)16-9-18(28-4)17(15-7-5-6-14(8-15)11-25-3)10-19(16)29-20-12-26-22(24)27-21(20)23/h5-10,12-13H,3,11H2,1-2,4H3,(H4,23,24,26,27)
InChIKeyHISKZZPLOLTGNW-UHFFFAOYSA-N
XLogP4.43
TPSA108.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-methoxy-5-[3-[(methylideneamino)methyl]phenyl]-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine?
The IUPAC name of 5-[4-methoxy-5-[3-[(methylideneamino)methyl]phenyl]-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine (CID 139460674) is 5-[4-methoxy-5-[3-[(methylideneamino)methyl]phenyl]-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[4-methoxy-5-[3-[(methylideneamino)methyl]phenyl]-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[4-methoxy-5-[3-[(methylideneamino)methyl]phenyl]-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine is C=NCc1cccc(-c2cc(Oc3cnc(N)nc3N)c(C(C)C)cc2OC)c1.
What is the InChIKey of 5-[4-methoxy-5-[3-[(methylideneamino)methyl]phenyl]-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine?
The InChIKey is HISKZZPLOLTGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-13(2)16-9-18(28-4)17(15-7-5-6-14(8-15)11-25-3)10-19(16)29-20-12-26-22(24)27-21(20)23/h5-10,12-13H,3,11H2,1-2,4H3,(H4,23,24,26,27).
What are the key properties of 5-[4-methoxy-5-[3-[(methylideneamino)methyl]phenyl]-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine?
5-[4-methoxy-5-[3-[(methylideneamino)methyl]phenyl]-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine has a molecular weight of 391.48 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-methoxy-5-[3-[(methylideneamino)methyl]phenyl]-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine is sourced from PubChem (CID 139460674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).