2-cycloheptyl-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine

C16H26IN3 — CID 66301128

IUPAC2-cycloheptyl-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine
SMILESCCNc1nc(C2CCCCCC2)nc(C(C)C)c1I
InChIInChI=1S/C16H26IN3/c1-4-18-16-13(17)14(11(2)3)19-15(20-16)12-9-7-5-6-8-10-12/h11-12H,4-10H2,1-3H3,(H,18,19,20)
InChIKeyGRSJUHKIPNYGPM-UHFFFAOYSA-N
MW387.31 g/mol
LogP5.07
Rot. Bonds4

About 2-cycloheptyl-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine

2-cycloheptyl-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine (PubChem CID 66301128) has the molecular formula C16H26IN3 and a molecular weight of 387.31 g/mol. Its IUPAC name is 2-cycloheptyl-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-cycloheptyl-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine
PubChem CID66301128
Molecular FormulaC16H26IN3
Molecular Weight387.31 g/mol
Exact Mass387.12
IUPAC Name2-cycloheptyl-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine
SMILESCCNc1nc(C2CCCCCC2)nc(C(C)C)c1I
InChIInChI=1S/C16H26IN3/c1-4-18-16-13(17)14(11(2)3)19-15(20-16)12-9-7-5-6-8-10-12/h11-12H,4-10H2,1-3H3,(H,18,19,20)
InChIKeyGRSJUHKIPNYGPM-UHFFFAOYSA-N
XLogP5.07
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.31
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-cyclopentyl-N-ethyl-6-propan-2-ylpyrimidin-4-amine
CID 66300703
2-(2,2-dimethylcyclopropyl)-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine
CID 107925723
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine
CID 79961334
5-bromo-2-cycloheptyl-N-methyl-6-propan-2-ylpyrimidin-4-amine
CID 66300892
N-ethyl-5-iodo-2-piperidin-1-yl-6-propan-2-ylpyrimidin-4-amine
CID 66298577
2-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine
CID 103346661
5-iodo-N-methyl-6-propan-2-yl-2-(4-propan-2-ylcyclohexyl)pyrimidin-4-amine
CID 66300334
5-bromo-2-(4,4-dimethylcyclohexyl)-N-ethyl-6-propan-2-ylpyrimidin-4-amine
CID 66300704
5-bromo-2-cyclooctyl-N,6-diethylpyrimidin-4-amine
CID 80611219
5-bromo-2-cyclooctyl-N-ethyl-6-propylpyrimidin-4-amine
CID 80610588
2-[cyclopropyl(ethoxy)methyl]-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine
CID 116729687
2-cyclopentyl-N-ethyl-6-propan-2-ylpyrimidin-4-amine
CID 55045869

Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 2-cycloheptyl-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine (CID 66301128) is 2-cycloheptyl-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 2-cycloheptyl-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 2-cycloheptyl-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine is CCNc1nc(C2CCCCCC2)nc(C(C)C)c1I.
What is the InChIKey of 2-cycloheptyl-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine?
The InChIKey is GRSJUHKIPNYGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26IN3/c1-4-18-16-13(17)14(11(2)3)19-15(20-16)12-9-7-5-6-8-10-12/h11-12H,4-10H2,1-3H3,(H,18,19,20).
What are the key properties of 2-cycloheptyl-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine?
2-cycloheptyl-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine has a molecular weight of 387.31 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 66301128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).