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

C20H21IN4O2 — CID 22636806

IUPAC5-[(3-ethoxy-4-iodo-5-phenylmethoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCCOc1cc(Cc2cnc(N)nc2N)cc(OCc2ccccc2)c1I
InChIInChI=1S/C20H21IN4O2/c1-2-26-16-9-14(8-15-11-24-20(23)25-19(15)22)10-17(18(16)21)27-12-13-6-4-3-5-7-13/h3-7,9-11H,2,8,12H2,1H3,(H4,22,23,24,25)
InChIKeyKUPXYCXKUVSZKN-UHFFFAOYSA-N
MW476.32 g/mol
LogP3.81
Rot. Bonds7

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

5-[(3-ethoxy-4-iodo-5-phenylmethoxyphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 22636806) has the molecular formula C20H21IN4O2 and a molecular weight of 476.32 g/mol. Its IUPAC name is 5-[(3-ethoxy-4-iodo-5-phenylmethoxyphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(3-ethoxy-4-iodo-5-phenylmethoxyphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID22636806
Molecular FormulaC20H21IN4O2
Molecular Weight476.32 g/mol
Exact Mass476.07
IUPAC Name5-[(3-ethoxy-4-iodo-5-phenylmethoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCCOc1cc(Cc2cnc(N)nc2N)cc(OCc2ccccc2)c1I
InChIInChI=1S/C20H21IN4O2/c1-2-26-16-9-14(8-15-11-24-20(23)25-19(15)22)10-17(18(16)21)27-12-13-6-4-3-5-7-13/h3-7,9-11H,2,8,12H2,1H3,(H4,22,23,24,25)
InChIKeyKUPXYCXKUVSZKN-UHFFFAOYSA-N
XLogP3.81
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.32
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-[[3-ethoxy-4-[4-(methylamino)phenyl]-5-phenylmethoxyphenyl]methyl]pyrimidine-2,4-diamine
CID 22637002
5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 10828475
5-[[3,5-diethoxy-4-(furan-2-yl)phenyl]methyl]pyrimidine-2,4-diamine
CID 22636965
5-[(2-ethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 10562267
5-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 12752253
5-[[3,5-diethoxy-4-(3-methoxyphenyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 22637054
5-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine
CID 11617559
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-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride
CID 21280986
3-ethoxy-4-iodo-5-phenylmethoxybenzaldehyde
CID 22636947
5-[[3-ethoxy-4-(4-methoxyphenyl)-5-propan-2-yloxyphenyl]methyl]pyrimidine-2,4-diamine
CID 22636903

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxy-4-iodo-5-phenylmethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[(3-ethoxy-4-iodo-5-phenylmethoxyphenyl)methyl]pyrimidine-2,4-diamine (CID 22636806) is 5-[(3-ethoxy-4-iodo-5-phenylmethoxyphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(3-ethoxy-4-iodo-5-phenylmethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[(3-ethoxy-4-iodo-5-phenylmethoxyphenyl)methyl]pyrimidine-2,4-diamine is CCOc1cc(Cc2cnc(N)nc2N)cc(OCc2ccccc2)c1I.
What is the InChIKey of 5-[(3-ethoxy-4-iodo-5-phenylmethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is KUPXYCXKUVSZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21IN4O2/c1-2-26-16-9-14(8-15-11-24-20(23)25-19(15)22)10-17(18(16)21)27-12-13-6-4-3-5-7-13/h3-7,9-11H,2,8,12H2,1H3,(H4,22,23,24,25).
What are the key properties of 5-[(3-ethoxy-4-iodo-5-phenylmethoxyphenyl)methyl]pyrimidine-2,4-diamine?
5-[(3-ethoxy-4-iodo-5-phenylmethoxyphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 476.32 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxy-4-iodo-5-phenylmethoxyphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 22636806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).