5-iodo-2-(5-methylthiophen-2-yl)-6-propan-2-yl-N-propylpyrimidin-4-amine

C15H20IN3S — CID 66296414

IUPAC5-iodo-2-(5-methylthiophen-2-yl)-6-propan-2-yl-N-propylpyrimidin-4-amine
SMILESCCCNc1nc(-c2ccc(C)s2)nc(C(C)C)c1I
InChIInChI=1S/C15H20IN3S/c1-5-8-17-15-12(16)13(9(2)3)18-14(19-15)11-7-6-10(4)20-11/h6-7,9H,5,8H2,1-4H3,(H,17,18,19)
InChIKeyMXYKYOKFNLNFAF-UHFFFAOYSA-N
MW401.32 g/mol
LogP5.06
Rot. Bonds5

About 5-iodo-2-(5-methylthiophen-2-yl)-6-propan-2-yl-N-propylpyrimidin-4-amine

5-iodo-2-(5-methylthiophen-2-yl)-6-propan-2-yl-N-propylpyrimidin-4-amine (PubChem CID 66296414) has the molecular formula C15H20IN3S and a molecular weight of 401.32 g/mol. Its IUPAC name is 5-iodo-2-(5-methylthiophen-2-yl)-6-propan-2-yl-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name5-iodo-2-(5-methylthiophen-2-yl)-6-propan-2-yl-N-propylpyrimidin-4-amine
PubChem CID66296414
Molecular FormulaC15H20IN3S
Molecular Weight401.32 g/mol
Exact Mass401.04
IUPAC Name5-iodo-2-(5-methylthiophen-2-yl)-6-propan-2-yl-N-propylpyrimidin-4-amine
SMILESCCCNc1nc(-c2ccc(C)s2)nc(C(C)C)c1I
InChIInChI=1S/C15H20IN3S/c1-5-8-17-15-12(16)13(9(2)3)18-14(19-15)11-7-6-10(4)20-11/h6-7,9H,5,8H2,1-4H3,(H,17,18,19)
InChIKeyMXYKYOKFNLNFAF-UHFFFAOYSA-N
XLogP5.06
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.32
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(5-methylthiophen-2-yl)-6-propan-2-yl-N-propylpyrimidin-4-amine?
The IUPAC name of 5-iodo-2-(5-methylthiophen-2-yl)-6-propan-2-yl-N-propylpyrimidin-4-amine (CID 66296414) is 5-iodo-2-(5-methylthiophen-2-yl)-6-propan-2-yl-N-propylpyrimidin-4-amine.
What is the SMILES notation for 5-iodo-2-(5-methylthiophen-2-yl)-6-propan-2-yl-N-propylpyrimidin-4-amine?
The canonical SMILES for 5-iodo-2-(5-methylthiophen-2-yl)-6-propan-2-yl-N-propylpyrimidin-4-amine is CCCNc1nc(-c2ccc(C)s2)nc(C(C)C)c1I.
What is the InChIKey of 5-iodo-2-(5-methylthiophen-2-yl)-6-propan-2-yl-N-propylpyrimidin-4-amine?
The InChIKey is MXYKYOKFNLNFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20IN3S/c1-5-8-17-15-12(16)13(9(2)3)18-14(19-15)11-7-6-10(4)20-11/h6-7,9H,5,8H2,1-4H3,(H,17,18,19).
What are the key properties of 5-iodo-2-(5-methylthiophen-2-yl)-6-propan-2-yl-N-propylpyrimidin-4-amine?
5-iodo-2-(5-methylthiophen-2-yl)-6-propan-2-yl-N-propylpyrimidin-4-amine has a molecular weight of 401.32 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(5-methylthiophen-2-yl)-6-propan-2-yl-N-propylpyrimidin-4-amine is sourced from PubChem (CID 66296414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).