N-[[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]acetamide

C26H27FN6O4 — CID 22255463

IUPACN-[[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]acetamide
SMILESCC(=O)NCC1(C)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccco4)n3)[nH]2)OC1
InChIInChI=1S/C26H27FN6O4/c1-16(34)30-13-26(2)14-36-24(37-15-26)23-32-21(17-5-7-18(27)8-6-17)22(33-23)20-9-10-28-25(31-20)29-12-19-4-3-11-35-19/h3-11,24H,12-15H2,1-2H3,(H,30,34)(H,32,33)(H,28,29,31)
InChIKeyQVNZRPQFGAKXLI-UHFFFAOYSA-N
MW506.54 g/mol
LogP4.07
Rot. Bonds8

About N-[[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]acetamide

N-[[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]acetamide (PubChem CID 22255463) has the molecular formula C26H27FN6O4 and a molecular weight of 506.54 g/mol. Its IUPAC name is N-[[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]acetamide
PubChem CID22255463
Molecular FormulaC26H27FN6O4
Molecular Weight506.54 g/mol
Exact Mass506.21
IUPAC NameN-[[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]acetamide
SMILESCC(=O)NCC1(C)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccco4)n3)[nH]2)OC1
InChIInChI=1S/C26H27FN6O4/c1-16(34)30-13-26(2)14-36-24(37-15-26)23-32-21(17-5-7-18(27)8-6-17)22(33-23)20-9-10-28-25(31-20)29-12-19-4-3-11-35-19/h3-11,24H,12-15H2,1-2H3,(H,30,34)(H,32,33)(H,28,29,31)
InChIKeyQVNZRPQFGAKXLI-UHFFFAOYSA-N
XLogP4.07
TPSA127.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.54
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]acetamide?
The IUPAC name of N-[[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]acetamide (CID 22255463) is N-[[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]acetamide?
The canonical SMILES for N-[[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]acetamide is CC(=O)NCC1(C)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccco4)n3)[nH]2)OC1.
What is the InChIKey of N-[[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]acetamide?
The InChIKey is QVNZRPQFGAKXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O4/c1-16(34)30-13-26(2)14-36-24(37-15-26)23-32-21(17-5-7-18(27)8-6-17)22(33-23)20-9-10-28-25(31-20)29-12-19-4-3-11-35-19/h3-11,24H,12-15H2,1-2H3,(H,30,34)(H,32,33)(H,28,29,31).
What are the key properties of N-[[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]acetamide?
N-[[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]acetamide has a molecular weight of 506.54 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]acetamide is sourced from PubChem (CID 22255463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).