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

C21H24N4O4 — CID 11732019

IUPAC5-[[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(COc2ccc(Cc3cnc(N)nc3N)cc2)cc(OC)c1OC
InChIInChI=1S/C21H24N4O4/c1-26-17-9-14(10-18(27-2)19(17)28-3)12-29-16-6-4-13(5-7-16)8-15-11-24-21(23)25-20(15)22/h4-7,9-11H,8,12H2,1-3H3,(H4,22,23,24,25)
InChIKeySRRHFFKTDUUDHJ-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.84
Rot. Bonds8

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

5-[[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 11732019) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 5-[[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID11732019
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name5-[[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(COc2ccc(Cc3cnc(N)nc3N)cc2)cc(OC)c1OC
InChIInChI=1S/C21H24N4O4/c1-26-17-9-14(10-18(27-2)19(17)28-3)12-29-16-6-4-13(5-7-16)8-15-11-24-21(23)25-20(15)22/h4-7,9-11H,8,12H2,1-3H3,(H4,22,23,24,25)
InChIKeySRRHFFKTDUUDHJ-UHFFFAOYSA-N
XLogP2.84
TPSA114.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine (CID 11732019) is 5-[[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine is COc1cc(COc2ccc(Cc3cnc(N)nc3N)cc2)cc(OC)c1OC.
What is the InChIKey of 5-[[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is SRRHFFKTDUUDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-26-17-9-14(10-18(27-2)19(17)28-3)12-29-16-6-4-13(5-7-16)8-15-11-24-21(23)25-20(15)22/h4-7,9-11H,8,12H2,1-3H3,(H4,22,23,24,25).
What are the key properties of 5-[[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine?
5-[[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 396.45 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11732019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).