5-(4,6-dimethyl-3-pyridinyl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-N-(methylideneamino)pyrimidin-4-amine

C22H23FN6O — CID 137446356

IUPAC5-(4,6-dimethyl-3-pyridinyl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-N-(methylideneamino)pyrimidin-4-amine
SMILESC=NNc1c(-c2cnc(C)cc2C)cn/c(=N\Cc2c(F)ccc3c2CCO3)n1C
InChIInChI=1S/C22H23FN6O/c1-13-9-14(2)25-10-16(13)18-12-27-22(29(4)21(18)28-24-3)26-11-17-15-7-8-30-20(15)6-5-19(17)23/h5-6,9-10,12,28H,3,7-8,11H2,1-2,4H3/b26-22+
InChIKeyNYCNCAJYMSULAQ-XTCLZLMSSA-N
MW406.47 g/mol
LogP3.30
Rot. Bonds5

About 5-(4,6-dimethyl-3-pyridinyl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-N-(methylideneamino)pyrimidin-4-amine

5-(4,6-dimethyl-3-pyridinyl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-N-(methylideneamino)pyrimidin-4-amine (PubChem CID 137446356) has the molecular formula C22H23FN6O and a molecular weight of 406.47 g/mol. Its IUPAC name is 5-(4,6-dimethyl-3-pyridinyl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-N-(methylideneamino)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4,6-dimethyl-3-pyridinyl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-N-(methylideneamino)pyrimidin-4-amine
PubChem CID137446356
Molecular FormulaC22H23FN6O
Molecular Weight406.47 g/mol
Exact Mass406.19
IUPAC Name5-(4,6-dimethyl-3-pyridinyl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-N-(methylideneamino)pyrimidin-4-amine
SMILESC=NNc1c(-c2cnc(C)cc2C)cn/c(=N\Cc2c(F)ccc3c2CCO3)n1C
InChIInChI=1S/C22H23FN6O/c1-13-9-14(2)25-10-16(13)18-12-27-22(29(4)21(18)28-24-3)26-11-17-15-7-8-30-20(15)6-5-19(17)23/h5-6,9-10,12,28H,3,7-8,11H2,1-2,4H3/b26-22+
InChIKeyNYCNCAJYMSULAQ-XTCLZLMSSA-N
XLogP3.30
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4,6-dimethyl-3-pyridinyl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-N-(methylideneamino)pyrimidin-4-amine?
The IUPAC name of 5-(4,6-dimethyl-3-pyridinyl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-N-(methylideneamino)pyrimidin-4-amine (CID 137446356) is 5-(4,6-dimethyl-3-pyridinyl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-N-(methylideneamino)pyrimidin-4-amine.
What is the SMILES notation for 5-(4,6-dimethyl-3-pyridinyl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-N-(methylideneamino)pyrimidin-4-amine?
The canonical SMILES for 5-(4,6-dimethyl-3-pyridinyl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-N-(methylideneamino)pyrimidin-4-amine is C=NNc1c(-c2cnc(C)cc2C)cn/c(=N\Cc2c(F)ccc3c2CCO3)n1C.
What is the InChIKey of 5-(4,6-dimethyl-3-pyridinyl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-N-(methylideneamino)pyrimidin-4-amine?
The InChIKey is NYCNCAJYMSULAQ-XTCLZLMSSA-N. The full InChI is InChI=1S/C22H23FN6O/c1-13-9-14(2)25-10-16(13)18-12-27-22(29(4)21(18)28-24-3)26-11-17-15-7-8-30-20(15)6-5-19(17)23/h5-6,9-10,12,28H,3,7-8,11H2,1-2,4H3/b26-22+.
What are the key properties of 5-(4,6-dimethyl-3-pyridinyl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-N-(methylideneamino)pyrimidin-4-amine?
5-(4,6-dimethyl-3-pyridinyl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-N-(methylideneamino)pyrimidin-4-amine has a molecular weight of 406.47 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,6-dimethyl-3-pyridinyl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-N-(methylideneamino)pyrimidin-4-amine is sourced from PubChem (CID 137446356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).