N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-yl]ethane-1,2-diamine

C21H26N6O2 — CID 11524048

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-yl]ethane-1,2-diamine
SMILESCc1cc(C(C)(C)NCCNCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C21H26N6O2/c1-15-10-19(26-20(25-15)27-9-8-23-13-27)21(2,3)24-7-6-22-12-16-4-5-17-18(11-16)29-14-28-17/h4-5,8-11,13,22,24H,6-7,12,14H2,1-3H3
InChIKeyFVRRUKLVJPNYEK-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.31
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-yl]ethane-1,2-diamine

N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-yl]ethane-1,2-diamine (PubChem CID 11524048) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-yl]ethane-1,2-diamine
PubChem CID11524048
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-yl]ethane-1,2-diamine
SMILESCc1cc(C(C)(C)NCCNCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C21H26N6O2/c1-15-10-19(26-20(25-15)27-9-8-23-13-27)21(2,3)24-7-6-22-12-16-4-5-17-18(11-16)29-14-28-17/h4-5,8-11,13,22,24H,6-7,12,14H2,1-3H3
InChIKeyFVRRUKLVJPNYEK-UHFFFAOYSA-N
XLogP2.31
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.31
H-Bond Donors ≤ 52
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-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-yl]ethane-1,2-diamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-yl]ethane-1,2-diamine (CID 11524048) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-yl]ethane-1,2-diamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-yl]ethane-1,2-diamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-yl]ethane-1,2-diamine is Cc1cc(C(C)(C)NCCNCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-yl]ethane-1,2-diamine?
The InChIKey is FVRRUKLVJPNYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-15-10-19(26-20(25-15)27-9-8-23-13-27)21(2,3)24-7-6-22-12-16-4-5-17-18(11-16)29-14-28-17/h4-5,8-11,13,22,24H,6-7,12,14H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-yl]ethane-1,2-diamine?
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-yl]ethane-1,2-diamine has a molecular weight of 394.48 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 11524048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).