[2-[4-(4-fluorophenyl)-5-[2-(propylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone

C26H31FN6O4 — CID 22254971

IUPAC[2-[4-(4-fluorophenyl)-5-[2-(propylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone
SMILESCCCNc1nccc(-c2[nH]c(C3OCC(C)(C(=O)N4CCOCC4)CO3)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C26H31FN6O4/c1-3-9-28-25-29-10-8-19(30-25)21-20(17-4-6-18(27)7-5-17)31-22(32-21)23-36-15-26(2,16-37-23)24(34)33-11-13-35-14-12-33/h4-8,10,23H,3,9,11-16H2,1-2H3,(H,31,32)(H,28,29,30)
InChIKeyNCBXMJVZLXQYAH-UHFFFAOYSA-N
MW510.57 g/mol
LogP3.41
Rot. Bonds7

About [2-[4-(4-fluorophenyl)-5-[2-(propylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone

[2-[4-(4-fluorophenyl)-5-[2-(propylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone (PubChem CID 22254971) has the molecular formula C26H31FN6O4 and a molecular weight of 510.57 g/mol. Its IUPAC name is [2-[4-(4-fluorophenyl)-5-[2-(propylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[4-(4-fluorophenyl)-5-[2-(propylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone
PubChem CID22254971
Molecular FormulaC26H31FN6O4
Molecular Weight510.57 g/mol
Exact Mass510.24
IUPAC Name[2-[4-(4-fluorophenyl)-5-[2-(propylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone
SMILESCCCNc1nccc(-c2[nH]c(C3OCC(C)(C(=O)N4CCOCC4)CO3)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C26H31FN6O4/c1-3-9-28-25-29-10-8-19(30-25)21-20(17-4-6-18(27)7-5-17)31-22(32-21)23-36-15-26(2,16-37-23)24(34)33-11-13-35-14-12-33/h4-8,10,23H,3,9,11-16H2,1-2H3,(H,31,32)(H,28,29,30)
InChIKeyNCBXMJVZLXQYAH-UHFFFAOYSA-N
XLogP3.41
TPSA114.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-fluorophenyl)-5-[2-(propylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[4-(4-fluorophenyl)-5-[2-(propylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone (CID 22254971) is [2-[4-(4-fluorophenyl)-5-[2-(propylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[4-(4-fluorophenyl)-5-[2-(propylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[4-(4-fluorophenyl)-5-[2-(propylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone is CCCNc1nccc(-c2[nH]c(C3OCC(C)(C(=O)N4CCOCC4)CO3)nc2-c2ccc(F)cc2)n1.
What is the InChIKey of [2-[4-(4-fluorophenyl)-5-[2-(propylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone?
The InChIKey is NCBXMJVZLXQYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O4/c1-3-9-28-25-29-10-8-19(30-25)21-20(17-4-6-18(27)7-5-17)31-22(32-21)23-36-15-26(2,16-37-23)24(34)33-11-13-35-14-12-33/h4-8,10,23H,3,9,11-16H2,1-2H3,(H,31,32)(H,28,29,30).
What are the key properties of [2-[4-(4-fluorophenyl)-5-[2-(propylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone?
[2-[4-(4-fluorophenyl)-5-[2-(propylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone has a molecular weight of 510.57 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-fluorophenyl)-5-[2-(propylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 22254971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).