5-iodo-N-methyl-6-propan-2-yl-2-(4-propan-2-ylcyclohexyl)pyrimidin-4-amine

C17H28IN3 — CID 66300334

IUPAC5-iodo-N-methyl-6-propan-2-yl-2-(4-propan-2-ylcyclohexyl)pyrimidin-4-amine
SMILESCNc1nc(C2CCC(C(C)C)CC2)nc(C(C)C)c1I
InChIInChI=1S/C17H28IN3/c1-10(2)12-6-8-13(9-7-12)16-20-15(11(3)4)14(18)17(19-5)21-16/h10-13H,6-9H2,1-5H3,(H,19,20,21)
InChIKeyZQLWYCQUQPPWFH-UHFFFAOYSA-N
MW401.34 g/mol
LogP5.18
Rot. Bonds4

About 5-iodo-N-methyl-6-propan-2-yl-2-(4-propan-2-ylcyclohexyl)pyrimidin-4-amine

5-iodo-N-methyl-6-propan-2-yl-2-(4-propan-2-ylcyclohexyl)pyrimidin-4-amine (PubChem CID 66300334) has the molecular formula C17H28IN3 and a molecular weight of 401.34 g/mol. Its IUPAC name is 5-iodo-N-methyl-6-propan-2-yl-2-(4-propan-2-ylcyclohexyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-iodo-N-methyl-6-propan-2-yl-2-(4-propan-2-ylcyclohexyl)pyrimidin-4-amine
PubChem CID66300334
Molecular FormulaC17H28IN3
Molecular Weight401.34 g/mol
Exact Mass401.13
IUPAC Name5-iodo-N-methyl-6-propan-2-yl-2-(4-propan-2-ylcyclohexyl)pyrimidin-4-amine
SMILESCNc1nc(C2CCC(C(C)C)CC2)nc(C(C)C)c1I
InChIInChI=1S/C17H28IN3/c1-10(2)12-6-8-13(9-7-12)16-20-15(11(3)4)14(18)17(19-5)21-16/h10-13H,6-9H2,1-5H3,(H,19,20,21)
InChIKeyZQLWYCQUQPPWFH-UHFFFAOYSA-N
XLogP5.18
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.34
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-N-methyl-6-propan-2-yl-2-(4-propan-2-ylcyclohexyl)pyrimidin-4-amine?
The IUPAC name of 5-iodo-N-methyl-6-propan-2-yl-2-(4-propan-2-ylcyclohexyl)pyrimidin-4-amine (CID 66300334) is 5-iodo-N-methyl-6-propan-2-yl-2-(4-propan-2-ylcyclohexyl)pyrimidin-4-amine.
What is the SMILES notation for 5-iodo-N-methyl-6-propan-2-yl-2-(4-propan-2-ylcyclohexyl)pyrimidin-4-amine?
The canonical SMILES for 5-iodo-N-methyl-6-propan-2-yl-2-(4-propan-2-ylcyclohexyl)pyrimidin-4-amine is CNc1nc(C2CCC(C(C)C)CC2)nc(C(C)C)c1I.
What is the InChIKey of 5-iodo-N-methyl-6-propan-2-yl-2-(4-propan-2-ylcyclohexyl)pyrimidin-4-amine?
The InChIKey is ZQLWYCQUQPPWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28IN3/c1-10(2)12-6-8-13(9-7-12)16-20-15(11(3)4)14(18)17(19-5)21-16/h10-13H,6-9H2,1-5H3,(H,19,20,21).
What are the key properties of 5-iodo-N-methyl-6-propan-2-yl-2-(4-propan-2-ylcyclohexyl)pyrimidin-4-amine?
5-iodo-N-methyl-6-propan-2-yl-2-(4-propan-2-ylcyclohexyl)pyrimidin-4-amine has a molecular weight of 401.34 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-N-methyl-6-propan-2-yl-2-(4-propan-2-ylcyclohexyl)pyrimidin-4-amine is sourced from PubChem (CID 66300334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).