N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide

C25H28FN5O5 — CID 54167524

IUPACN-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
SMILESCC1(C(=O)NCC2CC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(OCCO)n3)[nH]2)OC1
InChIInChI=1S/C25H28FN5O5/c1-25(23(33)28-12-15-2-3-15)13-35-22(36-14-25)21-30-19(16-4-6-17(26)7-5-16)20(31-21)18-8-9-27-24(29-18)34-11-10-32/h4-9,15,22,32H,2-3,10-14H2,1H3,(H,28,33)(H,30,31)
InChIKeyOSRWWAUIVGWAFW-UHFFFAOYSA-N
MW497.53 g/mol
LogP2.62
Rot. Bonds9

About N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide

N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (PubChem CID 54167524) has the molecular formula C25H28FN5O5 and a molecular weight of 497.53 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
PubChem CID54167524
Molecular FormulaC25H28FN5O5
Molecular Weight497.53 g/mol
Exact Mass497.21
IUPAC NameN-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
SMILESCC1(C(=O)NCC2CC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(OCCO)n3)[nH]2)OC1
InChIInChI=1S/C25H28FN5O5/c1-25(23(33)28-12-15-2-3-15)13-35-22(36-14-25)21-30-19(16-4-6-17(26)7-5-16)20(31-21)18-8-9-27-24(29-18)34-11-10-32/h4-9,15,22,32H,2-3,10-14H2,1H3,(H,28,33)(H,30,31)
InChIKeyOSRWWAUIVGWAFW-UHFFFAOYSA-N
XLogP2.62
TPSA131.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (CID 54167524) is N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is CC1(C(=O)NCC2CC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(OCCO)n3)[nH]2)OC1.
What is the InChIKey of N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?
The InChIKey is OSRWWAUIVGWAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O5/c1-25(23(33)28-12-15-2-3-15)13-35-22(36-14-25)21-30-19(16-4-6-17(26)7-5-16)20(31-21)18-8-9-27-24(29-18)34-11-10-32/h4-9,15,22,32H,2-3,10-14H2,1H3,(H,28,33)(H,30,31).
What are the key properties of N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?
N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide has a molecular weight of 497.53 g/mol, XLogP of 2.62, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 54167524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).