5-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine

C21H24N4O3 — CID 134148448

IUPAC5-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCc1ccc(C)cc1
InChIInChI=1S/C21H24N4O3/c1-13-4-6-14(7-5-13)12-28-19-17(26-2)9-15(10-18(19)27-3)8-16-11-24-21(23)25-20(16)22/h4-7,9-11H,8,12H2,1-3H3,(H4,22,23,24,25)
InChIKeyJKUBVOGYXZCLKG-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.14
Rot. Bonds7

About 5-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine

5-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 134148448) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 5-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID134148448
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name5-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCc1ccc(C)cc1
InChIInChI=1S/C21H24N4O3/c1-13-4-6-14(7-5-13)12-28-19-17(26-2)9-15(10-18(19)27-3)8-16-11-24-21(23)25-20(16)22/h4-7,9-11H,8,12H2,1-3H3,(H4,22,23,24,25)
InChIKeyJKUBVOGYXZCLKG-UHFFFAOYSA-N
XLogP3.14
TPSA105.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine (CID 134148448) is 5-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine is COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCc1ccc(C)cc1.
What is the InChIKey of 5-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is JKUBVOGYXZCLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-13-4-6-14(7-5-13)12-28-19-17(26-2)9-15(10-18(19)27-3)8-16-11-24-21(23)25-20(16)22/h4-7,9-11H,8,12H2,1-3H3,(H4,22,23,24,25).
What are the key properties of 5-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine?
5-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 380.45 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 134148448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).