(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-(3-iodophenyl)-3,6-dimethyl-5H-pyrimidin-4-one

C21H22IN3O — CID 89015533

IUPAC(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-(3-iodophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cccc(I)c2)N=C1N
InChIInChI=1S/C21H22IN3O/c1-21(16-4-3-5-17(22)12-16)18(19(26)25(2)20(23)24-21)15-10-8-14(9-11-15)13-6-7-13/h3-5,8-13,18H,6-7H2,1-2H3,(H2,23,24)/t18-,21-/m1/s1
InChIKeyGDFBQEMPAVYZJP-WIYYLYMNSA-N
MW459.33 g/mol
LogP3.95
Rot. Bonds3

About (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-(3-iodophenyl)-3,6-dimethyl-5H-pyrimidin-4-one

(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-(3-iodophenyl)-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 89015533) has the molecular formula C21H22IN3O and a molecular weight of 459.33 g/mol. Its IUPAC name is (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-(3-iodophenyl)-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-(3-iodophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID89015533
Molecular FormulaC21H22IN3O
Molecular Weight459.33 g/mol
Exact Mass459.08
IUPAC Name(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-(3-iodophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cccc(I)c2)N=C1N
InChIInChI=1S/C21H22IN3O/c1-21(16-4-3-5-17(22)12-16)18(19(26)25(2)20(23)24-21)15-10-8-14(9-11-15)13-6-7-13/h3-5,8-13,18H,6-7H2,1-2H3,(H2,23,24)/t18-,21-/m1/s1
InChIKeyGDFBQEMPAVYZJP-WIYYLYMNSA-N
XLogP3.95
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 53.95
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 (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-(3-iodophenyl)-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-(3-iodophenyl)-3,6-dimethyl-5H-pyrimidin-4-one (CID 89015533) is (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-(3-iodophenyl)-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-(3-iodophenyl)-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-(3-iodophenyl)-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cccc(I)c2)N=C1N.
What is the InChIKey of (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-(3-iodophenyl)-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is GDFBQEMPAVYZJP-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H22IN3O/c1-21(16-4-3-5-17(22)12-16)18(19(26)25(2)20(23)24-21)15-10-8-14(9-11-15)13-6-7-13/h3-5,8-13,18H,6-7H2,1-2H3,(H2,23,24)/t18-,21-/m1/s1.
What are the key properties of (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-(3-iodophenyl)-3,6-dimethyl-5H-pyrimidin-4-one?
(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-(3-iodophenyl)-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 459.33 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-(3-iodophenyl)-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 89015533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).