2-N-[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]-2-N,4-dithiophen-2-ylbenzene-1,2-diamine

C25H23FN6S2 — CID 151262752

IUPAC2-N-[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]-2-N,4-dithiophen-2-ylbenzene-1,2-diamine
SMILESCc1ncc(-c2nc(N(c3cccs3)c3cc(-c4cccs4)ccc3N)ncc2F)n1C(C)C
InChIInChI=1S/C25H23FN6S2/c1-15(2)31-16(3)28-14-21(31)24-18(26)13-29-25(30-24)32(23-7-5-11-34-23)20-12-17(8-9-19(20)27)22-6-4-10-33-22/h4-15H,27H2,1-3H3
InChIKeyNUROKKSTJCHODO-UHFFFAOYSA-N
MW490.63 g/mol
LogP7.21
Rot. Bonds6

About 2-N-[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]-2-N,4-dithiophen-2-ylbenzene-1,2-diamine

2-N-[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]-2-N,4-dithiophen-2-ylbenzene-1,2-diamine (PubChem CID 151262752) has the molecular formula C25H23FN6S2 and a molecular weight of 490.63 g/mol. Its IUPAC name is 2-N-[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]-2-N,4-dithiophen-2-ylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]-2-N,4-dithiophen-2-ylbenzene-1,2-diamine
PubChem CID151262752
Molecular FormulaC25H23FN6S2
Molecular Weight490.63 g/mol
Exact Mass490.14
IUPAC Name2-N-[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]-2-N,4-dithiophen-2-ylbenzene-1,2-diamine
SMILESCc1ncc(-c2nc(N(c3cccs3)c3cc(-c4cccs4)ccc3N)ncc2F)n1C(C)C
InChIInChI=1S/C25H23FN6S2/c1-15(2)31-16(3)28-14-21(31)24-18(26)13-29-25(30-24)32(23-7-5-11-34-23)20-12-17(8-9-19(20)27)22-6-4-10-33-22/h4-15H,27H2,1-3H3
InChIKeyNUROKKSTJCHODO-UHFFFAOYSA-N
XLogP7.21
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]-2-N,4-dithiophen-2-ylbenzene-1,2-diamine?
The IUPAC name of 2-N-[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]-2-N,4-dithiophen-2-ylbenzene-1,2-diamine (CID 151262752) is 2-N-[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]-2-N,4-dithiophen-2-ylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]-2-N,4-dithiophen-2-ylbenzene-1,2-diamine?
The canonical SMILES for 2-N-[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]-2-N,4-dithiophen-2-ylbenzene-1,2-diamine is Cc1ncc(-c2nc(N(c3cccs3)c3cc(-c4cccs4)ccc3N)ncc2F)n1C(C)C.
What is the InChIKey of 2-N-[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]-2-N,4-dithiophen-2-ylbenzene-1,2-diamine?
The InChIKey is NUROKKSTJCHODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6S2/c1-15(2)31-16(3)28-14-21(31)24-18(26)13-29-25(30-24)32(23-7-5-11-34-23)20-12-17(8-9-19(20)27)22-6-4-10-33-22/h4-15H,27H2,1-3H3.
What are the key properties of 2-N-[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]-2-N,4-dithiophen-2-ylbenzene-1,2-diamine?
2-N-[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]-2-N,4-dithiophen-2-ylbenzene-1,2-diamine has a molecular weight of 490.63 g/mol, XLogP of 7.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]-2-N,4-dithiophen-2-ylbenzene-1,2-diamine is sourced from PubChem (CID 151262752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).