1-N-benzyl-4-(1,3-dioxol-4-yl)-3-N-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]-1-N-methylbutane-1,3-diamine

C25H32N6O2 — CID 68692041

IUPAC1-N-benzyl-4-(1,3-dioxol-4-yl)-3-N-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]-1-N-methylbutane-1,3-diamine
SMILESCc1cc(C(C)NC(CCN(C)Cc2ccccc2)CC2=COCO2)nc(-n2ccnc2)n1
InChIInChI=1S/C25H32N6O2/c1-19-13-24(29-25(27-19)31-12-10-26-17-31)20(2)28-22(14-23-16-32-18-33-23)9-11-30(3)15-21-7-5-4-6-8-21/h4-8,10,12-13,16-17,20,22,28H,9,11,14-15,18H2,1-3H3
InChIKeyOWAWIUVNNSIJBY-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.75
Rot. Bonds11

About 1-N-benzyl-4-(1,3-dioxol-4-yl)-3-N-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]-1-N-methylbutane-1,3-diamine

1-N-benzyl-4-(1,3-dioxol-4-yl)-3-N-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]-1-N-methylbutane-1,3-diamine (PubChem CID 68692041) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-N-benzyl-4-(1,3-dioxol-4-yl)-3-N-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]-1-N-methylbutane-1,3-diamine.

Molecular Properties

Compound Name1-N-benzyl-4-(1,3-dioxol-4-yl)-3-N-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]-1-N-methylbutane-1,3-diamine
PubChem CID68692041
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name1-N-benzyl-4-(1,3-dioxol-4-yl)-3-N-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]-1-N-methylbutane-1,3-diamine
SMILESCc1cc(C(C)NC(CCN(C)Cc2ccccc2)CC2=COCO2)nc(-n2ccnc2)n1
InChIInChI=1S/C25H32N6O2/c1-19-13-24(29-25(27-19)31-12-10-26-17-31)20(2)28-22(14-23-16-32-18-33-23)9-11-30(3)15-21-7-5-4-6-8-21/h4-8,10,12-13,16-17,20,22,28H,9,11,14-15,18H2,1-3H3
InChIKeyOWAWIUVNNSIJBY-UHFFFAOYSA-N
XLogP3.75
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-N-benzyl-4-(1,3-dioxol-4-yl)-3-N-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]-1-N-methylbutane-1,3-diamine with MolForge

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Related Compounds

1-N-benzyl-3-(1,3-dioxol-4-yl)-2-N-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]-2-methylpropane-1,2-diamine
CID 90722286
3-N-benzyl-4-(1,3-dioxol-4-yl)-1-N-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-1-N-methylbutane-1,3-diamine;hydrochloride
CID 68692891
3-[2-[1,3-benzodioxol-5-yl(methyl)amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide
CID 68696477
3-[2-[1,3-benzodioxol-5-yl(methyl)amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide;2,2,2-trifluoroacetic acid
CID 173103231
ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate
CID 11532532
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 58654498
1-N-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]-1-N-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,2-diamine
CID 91434396
benzyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488287
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(dimethylsulfamoyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 69348930
4-N-benzyl-5-(1,3-dioxol-4-yl)-1-N-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-4-methylpentane-1,4-diamine
CID 90971948
2-[4-acetyl-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 69348888
5-[[2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethylamino]ethylamino]methyl]-2-methoxyphenol
CID 58654367

Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-4-(1,3-dioxol-4-yl)-3-N-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]-1-N-methylbutane-1,3-diamine?
The IUPAC name of 1-N-benzyl-4-(1,3-dioxol-4-yl)-3-N-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]-1-N-methylbutane-1,3-diamine (CID 68692041) is 1-N-benzyl-4-(1,3-dioxol-4-yl)-3-N-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]-1-N-methylbutane-1,3-diamine.
What is the SMILES notation for 1-N-benzyl-4-(1,3-dioxol-4-yl)-3-N-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]-1-N-methylbutane-1,3-diamine?
The canonical SMILES for 1-N-benzyl-4-(1,3-dioxol-4-yl)-3-N-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]-1-N-methylbutane-1,3-diamine is Cc1cc(C(C)NC(CCN(C)Cc2ccccc2)CC2=COCO2)nc(-n2ccnc2)n1.
What is the InChIKey of 1-N-benzyl-4-(1,3-dioxol-4-yl)-3-N-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]-1-N-methylbutane-1,3-diamine?
The InChIKey is OWAWIUVNNSIJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-19-13-24(29-25(27-19)31-12-10-26-17-31)20(2)28-22(14-23-16-32-18-33-23)9-11-30(3)15-21-7-5-4-6-8-21/h4-8,10,12-13,16-17,20,22,28H,9,11,14-15,18H2,1-3H3.
What are the key properties of 1-N-benzyl-4-(1,3-dioxol-4-yl)-3-N-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]-1-N-methylbutane-1,3-diamine?
1-N-benzyl-4-(1,3-dioxol-4-yl)-3-N-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]-1-N-methylbutane-1,3-diamine has a molecular weight of 448.57 g/mol, XLogP of 3.75, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-4-(1,3-dioxol-4-yl)-3-N-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]-1-N-methylbutane-1,3-diamine is sourced from PubChem (CID 68692041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).