N-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)propanamide

C18H16ClN5O3 — CID 22958348

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)propanamide
SMILESO=C(CCc1cc(Cl)nc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16ClN5O3/c19-16-8-13(22-18(23-16)24-6-5-20-10-24)2-4-17(25)21-9-12-1-3-14-15(7-12)27-11-26-14/h1,3,5-8,10H,2,4,9,11H2,(H,21,25)
InChIKeyKBSSDABLSVXPPC-UHFFFAOYSA-N
MW385.81 g/mol
LogP2.29
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)propanamide (PubChem CID 22958348) has the molecular formula C18H16ClN5O3 and a molecular weight of 385.81 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)propanamide
PubChem CID22958348
Molecular FormulaC18H16ClN5O3
Molecular Weight385.81 g/mol
Exact Mass385.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)propanamide
SMILESO=C(CCc1cc(Cl)nc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16ClN5O3/c19-16-8-13(22-18(23-16)24-6-5-20-10-24)2-4-17(25)21-9-12-1-3-14-15(7-12)27-11-26-14/h1,3,5-8,10H,2,4,9,11H2,(H,21,25)
InChIKeyKBSSDABLSVXPPC-UHFFFAOYSA-N
XLogP2.29
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.81
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
methyl (3S)-3-{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}-4-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 16116169
3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester
CID 10390369
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-piperazineacetamide
CID 16114993
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-(6-fluoropyridin-2-yl)-2-piperazineacetamide
CID 16115113
Ethyl 2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]acetate
CID 16115114
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
4-(acetyl)-N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-piperazineacetamide
CID 16115898
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide
CID 16115899
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-methyl-2-piperazineacetamide
CID 16115900
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-[(phenylmethoxy)carbonyl]piperazine-2-acetamide
CID 16116046
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)-4-pyrimidinyl]-2-piperidineacetamide
CID 16116170

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)propanamide (CID 22958348) is N-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)propanamide is O=C(CCc1cc(Cl)nc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)propanamide?
The InChIKey is KBSSDABLSVXPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O3/c19-16-8-13(22-18(23-16)24-6-5-20-10-24)2-4-17(25)21-9-12-1-3-14-15(7-12)27-11-26-14/h1,3,5-8,10H,2,4,9,11H2,(H,21,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)propanamide has a molecular weight of 385.81 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)propanamide is sourced from PubChem (CID 22958348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).