5-iodo-2-(1-methoxy-2,2-dimethylpropyl)-6-propan-2-yl-N-propylpyrimidin-4-amine

C16H28IN3O — CID 116729693

IUPAC5-iodo-2-(1-methoxy-2,2-dimethylpropyl)-6-propan-2-yl-N-propylpyrimidin-4-amine
SMILESCCCNc1nc(C(OC)C(C)(C)C)nc(C(C)C)c1I
InChIInChI=1S/C16H28IN3O/c1-8-9-18-14-11(17)12(10(2)3)19-15(20-14)13(21-7)16(4,5)6/h10,13H,8-9H2,1-7H3,(H,18,19,20)
InChIKeyHUSDTAKEFXCTLG-UHFFFAOYSA-N
MW405.32 g/mol
LogP4.76
Rot. Bonds6

About 5-iodo-2-(1-methoxy-2,2-dimethylpropyl)-6-propan-2-yl-N-propylpyrimidin-4-amine

5-iodo-2-(1-methoxy-2,2-dimethylpropyl)-6-propan-2-yl-N-propylpyrimidin-4-amine (PubChem CID 116729693) has the molecular formula C16H28IN3O and a molecular weight of 405.32 g/mol. Its IUPAC name is 5-iodo-2-(1-methoxy-2,2-dimethylpropyl)-6-propan-2-yl-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name5-iodo-2-(1-methoxy-2,2-dimethylpropyl)-6-propan-2-yl-N-propylpyrimidin-4-amine
PubChem CID116729693
Molecular FormulaC16H28IN3O
Molecular Weight405.32 g/mol
Exact Mass405.13
IUPAC Name5-iodo-2-(1-methoxy-2,2-dimethylpropyl)-6-propan-2-yl-N-propylpyrimidin-4-amine
SMILESCCCNc1nc(C(OC)C(C)(C)C)nc(C(C)C)c1I
InChIInChI=1S/C16H28IN3O/c1-8-9-18-14-11(17)12(10(2)3)19-15(20-14)13(21-7)16(4,5)6/h10,13H,8-9H2,1-7H3,(H,18,19,20)
InChIKeyHUSDTAKEFXCTLG-UHFFFAOYSA-N
XLogP4.76
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-2,6-di(propan-2-yl)-N-propylpyrimidin-4-amine
CID 66299368
5-bromo-6-ethyl-2-(1-methoxy-2,2-dimethylpropyl)-N-propylpyrimidin-4-amine
CID 116729574
2-(ethoxymethyl)-5-iodo-6-propan-2-yl-N-propylpyrimidin-4-amine
CID 66300153
5-bromo-2-(1-methoxy-2,2-dimethylpropyl)-N-propylpyrimidin-4-amine
CID 116729820
2-(1-methoxy-2,2-dimethylpropyl)-N-propylthieno[2,3-d]pyrimidin-4-amine
CID 116728436
5-iodo-6-methyl-2-propan-2-yl-N-propylpyrimidin-4-amine
CID 66305735
5-iodo-2-(1-methoxybutyl)-N-methyl-6-propan-2-ylpyrimidin-4-amine
CID 116729669
5-iodo-2-(5-methylthiophen-2-yl)-6-propan-2-yl-N-propylpyrimidin-4-amine
CID 66296414
2-[2-(dimethylamino)ethyl]-5-iodo-6-propan-2-yl-N-propylpyrimidin-4-amine
CID 115347066
2-(furan-3-yl)-5-iodo-6-propan-2-yl-N-propylpyrimidin-4-amine
CID 66300943
5-iodo-2-(1-methoxypropan-2-yl)-6-methyl-N-propylpyrimidin-4-amine
CID 116503015
5-iodo-2-(3-methyl-1,4-dithian-2-yl)-6-propan-2-yl-N-propylpyrimidin-4-amine
CID 115388629

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(1-methoxy-2,2-dimethylpropyl)-6-propan-2-yl-N-propylpyrimidin-4-amine?
The IUPAC name of 5-iodo-2-(1-methoxy-2,2-dimethylpropyl)-6-propan-2-yl-N-propylpyrimidin-4-amine (CID 116729693) is 5-iodo-2-(1-methoxy-2,2-dimethylpropyl)-6-propan-2-yl-N-propylpyrimidin-4-amine.
What is the SMILES notation for 5-iodo-2-(1-methoxy-2,2-dimethylpropyl)-6-propan-2-yl-N-propylpyrimidin-4-amine?
The canonical SMILES for 5-iodo-2-(1-methoxy-2,2-dimethylpropyl)-6-propan-2-yl-N-propylpyrimidin-4-amine is CCCNc1nc(C(OC)C(C)(C)C)nc(C(C)C)c1I.
What is the InChIKey of 5-iodo-2-(1-methoxy-2,2-dimethylpropyl)-6-propan-2-yl-N-propylpyrimidin-4-amine?
The InChIKey is HUSDTAKEFXCTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28IN3O/c1-8-9-18-14-11(17)12(10(2)3)19-15(20-14)13(21-7)16(4,5)6/h10,13H,8-9H2,1-7H3,(H,18,19,20).
What are the key properties of 5-iodo-2-(1-methoxy-2,2-dimethylpropyl)-6-propan-2-yl-N-propylpyrimidin-4-amine?
5-iodo-2-(1-methoxy-2,2-dimethylpropyl)-6-propan-2-yl-N-propylpyrimidin-4-amine has a molecular weight of 405.32 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(1-methoxy-2,2-dimethylpropyl)-6-propan-2-yl-N-propylpyrimidin-4-amine is sourced from PubChem (CID 116729693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).