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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Related Compounds

CID 24764487
CID 24764487
CID 16117816
CID 16117816
CID 15953802
CID 15953802
CID 24883277
CID 24883277
CID 25138222
CID 25138222
CID 490567
CID 490567
CID 490568
CID 490568
CID 490569
CID 490569
CID 15953864
CID 15953864
CID 16119168
CID 16119168
CID 16119573
CID 16119573
CID 44573245
CID 44573245

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).