N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine

C15H28N4O2 — CID 43552126

IUPACN-[(4,6-dimethoxypyrimidin-5-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCOc1ncnc(OC)c1CNCCN(C(C)C)C(C)C
InChIInChI=1S/C15H28N4O2/c1-11(2)19(12(3)4)8-7-16-9-13-14(20-5)17-10-18-15(13)21-6/h10-12,16H,7-9H2,1-6H3
InChIKeyVSPOEUJJFPSQMZ-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.70
Rot. Bonds9

About N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine

N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine (PubChem CID 43552126) has the molecular formula C15H28N4O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(4,6-dimethoxypyrimidin-5-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
PubChem CID43552126
Molecular FormulaC15H28N4O2
Molecular Weight296.41 g/mol
Exact Mass296.22
IUPAC NameN-[(4,6-dimethoxypyrimidin-5-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCOc1ncnc(OC)c1CNCCN(C(C)C)C(C)C
InChIInChI=1S/C15H28N4O2/c1-11(2)19(12(3)4)8-7-16-9-13-14(20-5)17-10-18-15(13)21-6/h10-12,16H,7-9H2,1-6H3
InChIKeyVSPOEUJJFPSQMZ-UHFFFAOYSA-N
XLogP1.70
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4,6-dimethoxypyrimidin-5-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The IUPAC name of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine (CID 43552126) is N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The canonical SMILES for N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine is COc1ncnc(OC)c1CNCCN(C(C)C)C(C)C.
What is the InChIKey of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The InChIKey is VSPOEUJJFPSQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2/c1-11(2)19(12(3)4)8-7-16-9-13-14(20-5)17-10-18-15(13)21-6/h10-12,16H,7-9H2,1-6H3.
What are the key properties of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine has a molecular weight of 296.41 g/mol, XLogP of 1.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 43552126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).