5-[[3-ethoxy-5-(3-methoxy-2,2-dimethylpropoxy)-4-(4-methoxyphenyl)phenyl]methyl]pyrimidine-2,4-diamine

C26H34N4O4 — CID 22636928

IUPAC5-[[3-ethoxy-5-(3-methoxy-2,2-dimethylpropoxy)-4-(4-methoxyphenyl)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCCOc1cc(Cc2cnc(N)nc2N)cc(OCC(C)(C)COC)c1-c1ccc(OC)cc1
InChIInChI=1S/C26H34N4O4/c1-6-33-21-12-17(11-19-14-29-25(28)30-24(19)27)13-22(34-16-26(2,3)15-31-4)23(21)18-7-9-20(32-5)10-8-18/h7-10,12-14H,6,11,15-16H2,1-5H3,(H4,27,28,29,30)
InChIKeyNTUJBIYSKVLPRD-UHFFFAOYSA-N
MW466.58 g/mol
LogP4.36
Rot. Bonds11

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

5-[[3-ethoxy-5-(3-methoxy-2,2-dimethylpropoxy)-4-(4-methoxyphenyl)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 22636928) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is 5-[[3-ethoxy-5-(3-methoxy-2,2-dimethylpropoxy)-4-(4-methoxyphenyl)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[3-ethoxy-5-(3-methoxy-2,2-dimethylpropoxy)-4-(4-methoxyphenyl)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID22636928
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Name5-[[3-ethoxy-5-(3-methoxy-2,2-dimethylpropoxy)-4-(4-methoxyphenyl)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCCOc1cc(Cc2cnc(N)nc2N)cc(OCC(C)(C)COC)c1-c1ccc(OC)cc1
InChIInChI=1S/C26H34N4O4/c1-6-33-21-12-17(11-19-14-29-25(28)30-24(19)27)13-22(34-16-26(2,3)15-31-4)23(21)18-7-9-20(32-5)10-8-18/h7-10,12-14H,6,11,15-16H2,1-5H3,(H4,27,28,29,30)
InChIKeyNTUJBIYSKVLPRD-UHFFFAOYSA-N
XLogP4.36
TPSA114.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[[3-ethoxy-4-(4-methoxyphenyl)-5-propan-2-yloxyphenyl]methyl]pyrimidine-2,4-diamine
CID 22636903
5-[[3,5-diethoxy-4-(3-methoxyphenyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 22637054
5-[[3-(cyclopentylmethoxy)-5-ethoxy-4-[4-(methoxymethoxy)phenyl]phenyl]methyl]pyrimidine-2,4-diamine
CID 22636972
5-[[3-ethoxy-4-[4-(methoxymethoxy)phenyl]-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]pyrimidine-2,4-diamine
CID 22636839
5-[[4-(3-amino-4-fluorophenyl)-3,5-diethoxyphenyl]methyl]pyrimidine-2,4-diamine
CID 22637019
N-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]methanesulfonamide
CID 22637026
5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-(2,4-dimethoxyphenyl)-3-ethoxyphenol
CID 70131470
5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxy-2-phenylphenol
CID 147335866
5-[[3,5-diethoxy-4-(furan-2-yl)phenyl]methyl]pyrimidine-2,4-diamine
CID 22636965
5-[[3-ethoxy-4-[4-(methylamino)phenyl]-5-phenylmethoxyphenyl]methyl]pyrimidine-2,4-diamine
CID 22637002
5-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 12752253
3-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]-5-(methoxymethyl)-1,3-oxazolidin-2-one
CID 22636845

Frequently Asked Questions

What is the IUPAC name of 5-[[3-ethoxy-5-(3-methoxy-2,2-dimethylpropoxy)-4-(4-methoxyphenyl)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[3-ethoxy-5-(3-methoxy-2,2-dimethylpropoxy)-4-(4-methoxyphenyl)phenyl]methyl]pyrimidine-2,4-diamine (CID 22636928) is 5-[[3-ethoxy-5-(3-methoxy-2,2-dimethylpropoxy)-4-(4-methoxyphenyl)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[3-ethoxy-5-(3-methoxy-2,2-dimethylpropoxy)-4-(4-methoxyphenyl)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[3-ethoxy-5-(3-methoxy-2,2-dimethylpropoxy)-4-(4-methoxyphenyl)phenyl]methyl]pyrimidine-2,4-diamine is CCOc1cc(Cc2cnc(N)nc2N)cc(OCC(C)(C)COC)c1-c1ccc(OC)cc1.
What is the InChIKey of 5-[[3-ethoxy-5-(3-methoxy-2,2-dimethylpropoxy)-4-(4-methoxyphenyl)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is NTUJBIYSKVLPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-6-33-21-12-17(11-19-14-29-25(28)30-24(19)27)13-22(34-16-26(2,3)15-31-4)23(21)18-7-9-20(32-5)10-8-18/h7-10,12-14H,6,11,15-16H2,1-5H3,(H4,27,28,29,30).
What are the key properties of 5-[[3-ethoxy-5-(3-methoxy-2,2-dimethylpropoxy)-4-(4-methoxyphenyl)phenyl]methyl]pyrimidine-2,4-diamine?
5-[[3-ethoxy-5-(3-methoxy-2,2-dimethylpropoxy)-4-(4-methoxyphenyl)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 466.58 g/mol, XLogP of 4.36, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-ethoxy-5-(3-methoxy-2,2-dimethylpropoxy)-4-(4-methoxyphenyl)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 22636928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).