methyl 4-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]-4-oxobutanoate

C19H23IN4O5 — CID 68510970

IUPACmethyl 4-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ncc(Oc2cc(I)c(OC)cc2C(C)C)c(N)n1
InChIInChI=1S/C19H23IN4O5/c1-10(2)11-7-14(27-3)12(20)8-13(11)29-15-9-22-19(24-18(15)21)23-16(25)5-6-17(26)28-4/h7-10H,5-6H2,1-4H3,(H3,21,22,23,24,25)
InChIKeyXEQGKSFQNKLGJK-UHFFFAOYSA-N
MW514.32 g/mol
LogP3.48
Rot. Bonds8

About methyl 4-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]-4-oxobutanoate

methyl 4-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]-4-oxobutanoate (PubChem CID 68510970) has the molecular formula C19H23IN4O5 and a molecular weight of 514.32 g/mol. Its IUPAC name is methyl 4-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]-4-oxobutanoate
PubChem CID68510970
Molecular FormulaC19H23IN4O5
Molecular Weight514.32 g/mol
Exact Mass514.07
IUPAC Namemethyl 4-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ncc(Oc2cc(I)c(OC)cc2C(C)C)c(N)n1
InChIInChI=1S/C19H23IN4O5/c1-10(2)11-7-14(27-3)12(20)8-13(11)29-15-9-22-19(24-18(15)21)23-16(25)5-6-17(26)28-4/h7-10H,5-6H2,1-4H3,(H3,21,22,23,24,25)
InChIKeyXEQGKSFQNKLGJK-UHFFFAOYSA-N
XLogP3.48
TPSA125.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.32
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]-4-oxobutanoate (CID 68510970) is methyl 4-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1ncc(Oc2cc(I)c(OC)cc2C(C)C)c(N)n1.
What is the InChIKey of methyl 4-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]-4-oxobutanoate?
The InChIKey is XEQGKSFQNKLGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23IN4O5/c1-10(2)11-7-14(27-3)12(20)8-13(11)29-15-9-22-19(24-18(15)21)23-16(25)5-6-17(26)28-4/h7-10H,5-6H2,1-4H3,(H3,21,22,23,24,25).
What are the key properties of methyl 4-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]-4-oxobutanoate?
methyl 4-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]-4-oxobutanoate has a molecular weight of 514.32 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 68510970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).