N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)butan-1-amine

C20H23N5O2 — CID 57392807

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)butan-1-amine
SMILESCc1cc(CCCCNCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C20H23N5O2/c1-15-10-17(24-20(23-15)25-9-8-22-13-25)4-2-3-7-21-12-16-5-6-18-19(11-16)27-14-26-18/h5-6,8-11,13,21H,2-4,7,12,14H2,1H3
InChIKeyITEYYVXNGYGUNO-UHFFFAOYSA-N
MW365.44 g/mol
LogP2.81
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)butan-1-amine

N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)butan-1-amine (PubChem CID 57392807) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)butan-1-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)butan-1-amine
PubChem CID57392807
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)butan-1-amine
SMILESCc1cc(CCCCNCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C20H23N5O2/c1-15-10-17(24-20(23-15)25-9-8-22-13-25)4-2-3-7-21-12-16-5-6-18-19(11-16)27-14-26-18/h5-6,8-11,13,21H,2-4,7,12,14H2,1H3
InChIKeyITEYYVXNGYGUNO-UHFFFAOYSA-N
XLogP2.81
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)butan-1-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)butan-1-amine (CID 57392807) is N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)butan-1-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)butan-1-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)butan-1-amine is Cc1cc(CCCCNCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)butan-1-amine?
The InChIKey is ITEYYVXNGYGUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-15-10-17(24-20(23-15)25-9-8-22-13-25)4-2-3-7-21-12-16-5-6-18-19(11-16)27-14-26-18/h5-6,8-11,13,21H,2-4,7,12,14H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)butan-1-amine?
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)butan-1-amine has a molecular weight of 365.44 g/mol, XLogP of 2.81, 8 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)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)butan-1-amine is sourced from PubChem (CID 57392807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).