2-N-(2-aminoethyl)-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine

C16H22IN5O2 — CID 44573287

IUPAC2-N-(2-aminoethyl)-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine
SMILESCOc1cc(C(C)C)c(Oc2cnc(NCCN)nc2N)cc1I
InChIInChI=1S/C16H22IN5O2/c1-9(2)10-6-13(23-3)11(17)7-12(10)24-14-8-21-16(20-5-4-18)22-15(14)19/h6-9H,4-5,18H2,1-3H3,(H3,19,20,21,22)
InChIKeyYBCWNNZFGUJLCX-UHFFFAOYSA-N
MW443.29 g/mol
LogP2.96
Rot. Bonds7

About 2-N-(2-aminoethyl)-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine

2-N-(2-aminoethyl)-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine (PubChem CID 44573287) has the molecular formula C16H22IN5O2 and a molecular weight of 443.29 g/mol. Its IUPAC name is 2-N-(2-aminoethyl)-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-aminoethyl)-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine
PubChem CID44573287
Molecular FormulaC16H22IN5O2
Molecular Weight443.29 g/mol
Exact Mass443.08
IUPAC Name2-N-(2-aminoethyl)-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine
SMILESCOc1cc(C(C)C)c(Oc2cnc(NCCN)nc2N)cc1I
InChIInChI=1S/C16H22IN5O2/c1-9(2)10-6-13(23-3)11(17)7-12(10)24-14-8-21-16(20-5-4-18)22-15(14)19/h6-9H,4-5,18H2,1-3H3,(H3,19,20,21,22)
InChIKeyYBCWNNZFGUJLCX-UHFFFAOYSA-N
XLogP2.96
TPSA108.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.29
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-aminoethyl)-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2-aminoethyl)-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine (CID 44573287) is 2-N-(2-aminoethyl)-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2-aminoethyl)-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2-aminoethyl)-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine is COc1cc(C(C)C)c(Oc2cnc(NCCN)nc2N)cc1I.
What is the InChIKey of 2-N-(2-aminoethyl)-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine?
The InChIKey is YBCWNNZFGUJLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22IN5O2/c1-9(2)10-6-13(23-3)11(17)7-12(10)24-14-8-21-16(20-5-4-18)22-15(14)19/h6-9H,4-5,18H2,1-3H3,(H3,19,20,21,22).
What are the key properties of 2-N-(2-aminoethyl)-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine?
2-N-(2-aminoethyl)-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine has a molecular weight of 443.29 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-aminoethyl)-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine is sourced from PubChem (CID 44573287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).