5-[[3,4-bis(phenylmethoxy)phenyl]methyl]-6-ethylpyrimidine-2,4-diamine

C27H28N4O2 — CID 11048457

IUPAC5-[[3,4-bis(phenylmethoxy)phenyl]methyl]-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C27H28N4O2/c1-2-23-22(26(28)31-27(29)30-23)15-21-13-14-24(32-17-19-9-5-3-6-10-19)25(16-21)33-18-20-11-7-4-8-12-20/h3-14,16H,2,15,17-18H2,1H3,(H4,28,29,30,31)
InChIKeyGQKDSOZCAWADSW-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.95
Rot. Bonds9

About 5-[[3,4-bis(phenylmethoxy)phenyl]methyl]-6-ethylpyrimidine-2,4-diamine

5-[[3,4-bis(phenylmethoxy)phenyl]methyl]-6-ethylpyrimidine-2,4-diamine (PubChem CID 11048457) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 5-[[3,4-bis(phenylmethoxy)phenyl]methyl]-6-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[3,4-bis(phenylmethoxy)phenyl]methyl]-6-ethylpyrimidine-2,4-diamine
PubChem CID11048457
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name5-[[3,4-bis(phenylmethoxy)phenyl]methyl]-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C27H28N4O2/c1-2-23-22(26(28)31-27(29)30-23)15-21-13-14-24(32-17-19-9-5-3-6-10-19)25(16-21)33-18-20-11-7-4-8-12-20/h3-14,16H,2,15,17-18H2,1H3,(H4,28,29,30,31)
InChIKeyGQKDSOZCAWADSW-UHFFFAOYSA-N
XLogP4.95
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[3,4-bis(phenylmethoxy)phenyl]methyl]-6-ethylpyrimidine-2,4-diamine?
The IUPAC name of 5-[[3,4-bis(phenylmethoxy)phenyl]methyl]-6-ethylpyrimidine-2,4-diamine (CID 11048457) is 5-[[3,4-bis(phenylmethoxy)phenyl]methyl]-6-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[3,4-bis(phenylmethoxy)phenyl]methyl]-6-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[[3,4-bis(phenylmethoxy)phenyl]methyl]-6-ethylpyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of 5-[[3,4-bis(phenylmethoxy)phenyl]methyl]-6-ethylpyrimidine-2,4-diamine?
The InChIKey is GQKDSOZCAWADSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-2-23-22(26(28)31-27(29)30-23)15-21-13-14-24(32-17-19-9-5-3-6-10-19)25(16-21)33-18-20-11-7-4-8-12-20/h3-14,16H,2,15,17-18H2,1H3,(H4,28,29,30,31).
What are the key properties of 5-[[3,4-bis(phenylmethoxy)phenyl]methyl]-6-ethylpyrimidine-2,4-diamine?
5-[[3,4-bis(phenylmethoxy)phenyl]methyl]-6-ethylpyrimidine-2,4-diamine has a molecular weight of 440.55 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,4-bis(phenylmethoxy)phenyl]methyl]-6-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 11048457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).