6-tert-butyl-5-iodo-2-[3-(methoxymethyl)phenyl]pyrimidin-4-amine

C16H20IN3O — CID 66298090

IUPAC6-tert-butyl-5-iodo-2-[3-(methoxymethyl)phenyl]pyrimidin-4-amine
SMILESCOCc1cccc(-c2nc(N)c(I)c(C(C)(C)C)n2)c1
InChIInChI=1S/C16H20IN3O/c1-16(2,3)13-12(17)14(18)20-15(19-13)11-7-5-6-10(8-11)9-21-4/h5-8H,9H2,1-4H3,(H2,18,19,20)
InChIKeyPQUHLFLQDDCCHH-UHFFFAOYSA-N
MW397.26 g/mol
LogP3.77
Rot. Bonds3

About 6-tert-butyl-5-iodo-2-[3-(methoxymethyl)phenyl]pyrimidin-4-amine

6-tert-butyl-5-iodo-2-[3-(methoxymethyl)phenyl]pyrimidin-4-amine (PubChem CID 66298090) has the molecular formula C16H20IN3O and a molecular weight of 397.26 g/mol. Its IUPAC name is 6-tert-butyl-5-iodo-2-[3-(methoxymethyl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-tert-butyl-5-iodo-2-[3-(methoxymethyl)phenyl]pyrimidin-4-amine
PubChem CID66298090
Molecular FormulaC16H20IN3O
Molecular Weight397.26 g/mol
Exact Mass397.07
IUPAC Name6-tert-butyl-5-iodo-2-[3-(methoxymethyl)phenyl]pyrimidin-4-amine
SMILESCOCc1cccc(-c2nc(N)c(I)c(C(C)(C)C)n2)c1
InChIInChI=1S/C16H20IN3O/c1-16(2,3)13-12(17)14(18)20-15(19-13)11-7-5-6-10(8-11)9-21-4/h5-8H,9H2,1-4H3,(H2,18,19,20)
InChIKeyPQUHLFLQDDCCHH-UHFFFAOYSA-N
XLogP3.77
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 53.77
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 6-tert-butyl-5-iodo-2-[3-(methoxymethyl)phenyl]pyrimidin-4-amine?
The IUPAC name of 6-tert-butyl-5-iodo-2-[3-(methoxymethyl)phenyl]pyrimidin-4-amine (CID 66298090) is 6-tert-butyl-5-iodo-2-[3-(methoxymethyl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 6-tert-butyl-5-iodo-2-[3-(methoxymethyl)phenyl]pyrimidin-4-amine?
The canonical SMILES for 6-tert-butyl-5-iodo-2-[3-(methoxymethyl)phenyl]pyrimidin-4-amine is COCc1cccc(-c2nc(N)c(I)c(C(C)(C)C)n2)c1.
What is the InChIKey of 6-tert-butyl-5-iodo-2-[3-(methoxymethyl)phenyl]pyrimidin-4-amine?
The InChIKey is PQUHLFLQDDCCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20IN3O/c1-16(2,3)13-12(17)14(18)20-15(19-13)11-7-5-6-10(8-11)9-21-4/h5-8H,9H2,1-4H3,(H2,18,19,20).
What are the key properties of 6-tert-butyl-5-iodo-2-[3-(methoxymethyl)phenyl]pyrimidin-4-amine?
6-tert-butyl-5-iodo-2-[3-(methoxymethyl)phenyl]pyrimidin-4-amine has a molecular weight of 397.26 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-5-iodo-2-[3-(methoxymethyl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 66298090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).