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

C26H31FN6O4 — CID 10874893

IUPACN-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
SMILESCOCCNc1nccc(-c2[nH]c(C3OCC(C)(C(=O)NCC4CC4)CO3)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C26H31FN6O4/c1-26(24(34)30-13-16-3-4-16)14-36-23(37-15-26)22-32-20(17-5-7-18(27)8-6-17)21(33-22)19-9-10-28-25(31-19)29-11-12-35-2/h5-10,16,23H,3-4,11-15H2,1-2H3,(H,30,34)(H,32,33)(H,28,29,31)
InChIKeyJLUQARFDELIKJX-UHFFFAOYSA-N
MW510.57 g/mol
LogP3.31
Rot. Bonds10

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

N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (PubChem CID 10874893) has the molecular formula C26H31FN6O4 and a molecular weight of 510.57 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethylamino)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-methoxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
PubChem CID10874893
Molecular FormulaC26H31FN6O4
Molecular Weight510.57 g/mol
Exact Mass510.24
IUPAC NameN-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
SMILESCOCCNc1nccc(-c2[nH]c(C3OCC(C)(C(=O)NCC4CC4)CO3)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C26H31FN6O4/c1-26(24(34)30-13-16-3-4-16)14-36-23(37-15-26)22-32-20(17-5-7-18(27)8-6-17)21(33-22)19-9-10-28-25(31-19)29-11-12-35-2/h5-10,16,23H,3-4,11-15H2,1-2H3,(H,30,34)(H,32,33)(H,28,29,31)
InChIKeyJLUQARFDELIKJX-UHFFFAOYSA-N
XLogP3.31
TPSA123.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethylamino)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-methoxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (CID 10874893) is N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethylamino)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-methoxyethylamino)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-methoxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is COCCNc1nccc(-c2[nH]c(C3OCC(C)(C(=O)NCC4CC4)CO3)nc2-c2ccc(F)cc2)n1.
What is the InChIKey of N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?
The InChIKey is JLUQARFDELIKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O4/c1-26(24(34)30-13-16-3-4-16)14-36-23(37-15-26)22-32-20(17-5-7-18(27)8-6-17)21(33-22)19-9-10-28-25(31-19)29-11-12-35-2/h5-10,16,23H,3-4,11-15H2,1-2H3,(H,30,34)(H,32,33)(H,28,29,31).
What are the key properties of N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?
N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide has a molecular weight of 510.57 g/mol, XLogP of 3.31, 10 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-methoxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 10874893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).