5-[(5-iodo-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine;methane;5-[(6-methoxy-5-methylsulfanyl-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine

C28H39IN10O4S — CID 159658309

About 5-[(5-iodo-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine;methane;5-[(6-methoxy-5-methylsulfanyl-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine

5-[(5-iodo-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine;methane;5-[(6-methoxy-5-methylsulfanyl-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine (PubChem CID 159658309) has the molecular formula C28H39IN10O4S and a molecular weight of 738.66 g/mol. Its IUPAC name is 5-[(5-iodo-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine;methane;5-[(6-methoxy-5-methylsulfanyl-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-[(5-iodo-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine;methane;5-[(6-methoxy-5-methylsulfanyl-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine
• PubChem CID: 159658309
• Molecular Formula: C28H39IN10O4S
• Molecular Weight: 738.66 g/mol
• Exact Mass: 738.19
• IUPAC Name: 5-[(5-iodo-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine;methane;5-[(6-methoxy-5-methylsulfanyl-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine
• SMILES: C.COc1nc(C(C)C)c(Oc2cnc(N)nc2N)cc1I.COc1nc(C(C)C)c(Oc2cnc(N)nc2N)cc1SC
• InChI: InChI=1S/C14H19N5O2S.C13H16IN5O2.CH4/c1-7(2)11-8(5-10(22-4)13(18-11)20-3)21-9-6-17-14(16)19-12(9)15;1-6(2)10-8(4-7(14)12(18-10)20-3)21-9-5-17-13(16)19-11(9)15;/h5-7H,1-4H3,(H4,15,16,17,19);4-6H,1-3H3,(H4,15,16,17,19);1H4
• InChIKey: MSLOVRZBCZVBNS-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 218.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.66
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(5-iodo-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine;methane;5-[(6-methoxy-5-methylsulfanyl-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine?

The IUPAC name of 5-[(5-iodo-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine;methane;5-[(6-methoxy-5-methylsulfanyl-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine (CID 159658309) is 5-[(5-iodo-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine;methane;5-[(6-methoxy-5-methylsulfanyl-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-[(5-iodo-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine;methane;5-[(6-methoxy-5-methylsulfanyl-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine?

The canonical SMILES for 5-[(5-iodo-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine;methane;5-[(6-methoxy-5-methylsulfanyl-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine is C.COc1nc(C(C)C)c(Oc2cnc(N)nc2N)cc1I.COc1nc(C(C)C)c(Oc2cnc(N)nc2N)cc1SC.

What is the InChIKey of 5-[(5-iodo-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine;methane;5-[(6-methoxy-5-methylsulfanyl-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine?

The InChIKey is MSLOVRZBCZVBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2S.C13H16IN5O2.CH4/c1-7(2)11-8(5-10(22-4)13(18-11)20-3)21-9-6-17-14(16)19-12(9)15;1-6(2)10-8(4-7(14)12(18-10)20-3)21-9-5-17-13(16)19-11(9)15;/h5-7H,1-4H3,(H4,15,16,17,19);4-6H,1-3H3,(H4,15,16,17,19);1H4.

What are the key properties of 5-[(5-iodo-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine;methane;5-[(6-methoxy-5-methylsulfanyl-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine?

5-[(5-iodo-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine;methane;5-[(6-methoxy-5-methylsulfanyl-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine has a molecular weight of 738.66 g/mol, XLogP of 5.88, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-iodo-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine;methane;5-[(6-methoxy-5-methylsulfanyl-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine is sourced from PubChem (CID 159658309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).