5-[[3-ethoxy-4-[4-(methylamino)phenyl]-5-phenylmethoxyphenyl]methyl]pyrimidine-2,4-diamine

C27H29N5O2 — CID 22637002

IUPAC5-[[3-ethoxy-4-[4-(methylamino)phenyl]-5-phenylmethoxyphenyl]methyl]pyrimidine-2,4-diamine
SMILESCCOc1cc(Cc2cnc(N)nc2N)cc(OCc2ccccc2)c1-c1ccc(NC)cc1
InChIInChI=1S/C27H29N5O2/c1-3-33-23-14-19(13-21-16-31-27(29)32-26(21)28)15-24(34-17-18-7-5-4-6-8-18)25(23)20-9-11-22(30-2)12-10-20/h4-12,14-16,30H,3,13,17H2,1-2H3,(H4,28,29,31,32)
InChIKeyRIIAQTOOXOYDDB-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.92
Rot. Bonds9

About 5-[[3-ethoxy-4-[4-(methylamino)phenyl]-5-phenylmethoxyphenyl]methyl]pyrimidine-2,4-diamine

5-[[3-ethoxy-4-[4-(methylamino)phenyl]-5-phenylmethoxyphenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 22637002) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 5-[[3-ethoxy-4-[4-(methylamino)phenyl]-5-phenylmethoxyphenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[3-ethoxy-4-[4-(methylamino)phenyl]-5-phenylmethoxyphenyl]methyl]pyrimidine-2,4-diamine
PubChem CID22637002
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name5-[[3-ethoxy-4-[4-(methylamino)phenyl]-5-phenylmethoxyphenyl]methyl]pyrimidine-2,4-diamine
SMILESCCOc1cc(Cc2cnc(N)nc2N)cc(OCc2ccccc2)c1-c1ccc(NC)cc1
InChIInChI=1S/C27H29N5O2/c1-3-33-23-14-19(13-21-16-31-27(29)32-26(21)28)15-24(34-17-18-7-5-4-6-8-18)25(23)20-9-11-22(30-2)12-10-20/h4-12,14-16,30H,3,13,17H2,1-2H3,(H4,28,29,31,32)
InChIKeyRIIAQTOOXOYDDB-UHFFFAOYSA-N
XLogP4.92
TPSA108.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(3-ethoxy-4-iodo-5-phenylmethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 22636806
N-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]methanesulfonamide
CID 22637026
5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxy-2-phenylphenol
CID 147335866
5-[[4-(3-amino-4-fluorophenyl)-3,5-diethoxyphenyl]methyl]pyrimidine-2,4-diamine
CID 22637019
5-[[3,5-diethoxy-4-(furan-2-yl)phenyl]methyl]pyrimidine-2,4-diamine
CID 22636965
5-[[3,5-diethoxy-4-(3-methoxyphenyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 22637054
5-[[3-ethoxy-4-(4-methoxyphenyl)-5-propan-2-yloxyphenyl]methyl]pyrimidine-2,4-diamine
CID 22636903
5-[[3-ethoxy-5-(3-methoxy-2,2-dimethylpropoxy)-4-(4-methoxyphenyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 22636928
5-[[3-(cyclopentylmethoxy)-5-ethoxy-4-[4-(methoxymethoxy)phenyl]phenyl]methyl]pyrimidine-2,4-diamine
CID 22636972
5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 10828475
5-[(2-ethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 10562267
4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethoxy-6-[2-(oxan-2-yl)ethoxy]phenyl]phenol
CID 22636859

Frequently Asked Questions

What is the IUPAC name of 5-[[3-ethoxy-4-[4-(methylamino)phenyl]-5-phenylmethoxyphenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[3-ethoxy-4-[4-(methylamino)phenyl]-5-phenylmethoxyphenyl]methyl]pyrimidine-2,4-diamine (CID 22637002) is 5-[[3-ethoxy-4-[4-(methylamino)phenyl]-5-phenylmethoxyphenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[3-ethoxy-4-[4-(methylamino)phenyl]-5-phenylmethoxyphenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[3-ethoxy-4-[4-(methylamino)phenyl]-5-phenylmethoxyphenyl]methyl]pyrimidine-2,4-diamine is CCOc1cc(Cc2cnc(N)nc2N)cc(OCc2ccccc2)c1-c1ccc(NC)cc1.
What is the InChIKey of 5-[[3-ethoxy-4-[4-(methylamino)phenyl]-5-phenylmethoxyphenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is RIIAQTOOXOYDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-3-33-23-14-19(13-21-16-31-27(29)32-26(21)28)15-24(34-17-18-7-5-4-6-8-18)25(23)20-9-11-22(30-2)12-10-20/h4-12,14-16,30H,3,13,17H2,1-2H3,(H4,28,29,31,32).
What are the key properties of 5-[[3-ethoxy-4-[4-(methylamino)phenyl]-5-phenylmethoxyphenyl]methyl]pyrimidine-2,4-diamine?
5-[[3-ethoxy-4-[4-(methylamino)phenyl]-5-phenylmethoxyphenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 455.56 g/mol, XLogP of 4.92, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-ethoxy-4-[4-(methylamino)phenyl]-5-phenylmethoxyphenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 22637002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).