N-[2-[4-hydroxy-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide

C22H24N6O4 — CID 58654419

IUPACN-[2-[4-hydroxy-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(C2CC(O)CN2CCNC(=O)c2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C22H24N6O4/c1-14-8-17(26-22(25-14)28-6-4-23-12-28)18-10-16(29)11-27(18)7-5-24-21(30)15-2-3-19-20(9-15)32-13-31-19/h2-4,6,8-9,12,16,18,29H,5,7,10-11,13H2,1H3,(H,24,30)
InChIKeyKKWFVKHKRODNIQ-UHFFFAOYSA-N
MW436.47 g/mol
LogP1.24
Rot. Bonds6

About N-[2-[4-hydroxy-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[4-hydroxy-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 58654419) has the molecular formula C22H24N6O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is N-[2-[4-hydroxy-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-hydroxy-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID58654419
Molecular FormulaC22H24N6O4
Molecular Weight436.47 g/mol
Exact Mass436.19
IUPAC NameN-[2-[4-hydroxy-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(C2CC(O)CN2CCNC(=O)c2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C22H24N6O4/c1-14-8-17(26-22(25-14)28-6-4-23-12-28)18-10-16(29)11-27(18)7-5-24-21(30)15-2-3-19-20(9-15)32-13-31-19/h2-4,6,8-9,12,16,18,29H,5,7,10-11,13H2,1H3,(H,24,30)
InChIKeyKKWFVKHKRODNIQ-UHFFFAOYSA-N
XLogP1.24
TPSA114.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2-(1,3-Benzodioxol-5-YL)ethyl)-1-(2-(1H-imidazol-1-YL)-6-methylpyrimidin-4-YL)-D-prolinamide
CID 16115747
2-((R)-1-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)pyrrolidin-2-yl)-N-(benzo[d][1,3]dioxol-5-ylmethyl)acetamide
CID 16115745
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-(phenylcarbonyl)-2-piperazineacetamide
CID 16114868
2-((R)-4-(2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl)-1-isobutyrylpiperazin-2-yl)-N-(benzo[d][1,3]dioxol-5-ylmethyl)acetamide
CID 16115744
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R)-1-(6-ethyl-2-imidazol-1-ylpyrimidin-4-yl)pyrrolidin-2-yl]acetamide
CID 16115746
(2R)-N-(2-(benzo[d][1,3]dioxol-5-yl)ethyl)-1-(6-ethyl-2-(1H-imidazol-1-yl)pyrimidin-4-yl)pyrrolidine-2-carboxamide
CID 16115748
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-2-yl]acetamide
CID 16116562
(2R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide
CID 16116563
N-(3-imidazo[1,2-a]pyrimidin-2-ylphenyl)-1,3-benzodioxole-5-carboxamide
CID 3240486
N'-(1,3-benzodioxol-5-ylmethyl)-N-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]-N'-methylethane-1,2-diamine
CID 11502103
2-(2-Imidazol-1-yl-6-methyl-pyrimidin-4-yl)-pyrrolidine-1-carboxylic acid (2-benzo[1,3]dioxol-5-yl-ethyl)-amide
CID 11531856
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]acetamide
CID 11582528

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-hydroxy-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[4-hydroxy-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide (CID 58654419) is N-[2-[4-hydroxy-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[4-hydroxy-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[4-hydroxy-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide is Cc1cc(C2CC(O)CN2CCNC(=O)c2ccc3c(c2)OCO3)nc(-n2ccnc2)n1.
What is the InChIKey of N-[2-[4-hydroxy-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is KKWFVKHKRODNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4/c1-14-8-17(26-22(25-14)28-6-4-23-12-28)18-10-16(29)11-27(18)7-5-24-21(30)15-2-3-19-20(9-15)32-13-31-19/h2-4,6,8-9,12,16,18,29H,5,7,10-11,13H2,1H3,(H,24,30).
What are the key properties of N-[2-[4-hydroxy-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[4-hydroxy-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 436.47 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-hydroxy-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 58654419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).