N'-(6-chloro-2-cyclopropylpyrimidin-4-yl)-N-(3,5-dimethoxyphenyl)ethane-1,2-diamine

C17H21ClN4O2 — CID 86814390

IUPACN'-(6-chloro-2-cyclopropylpyrimidin-4-yl)-N-(3,5-dimethoxyphenyl)ethane-1,2-diamine
SMILESCOc1cc(NCCNc2cc(Cl)nc(C3CC3)n2)cc(OC)c1
InChIInChI=1S/C17H21ClN4O2/c1-23-13-7-12(8-14(9-13)24-2)19-5-6-20-16-10-15(18)21-17(22-16)11-3-4-11/h7-11,19H,3-6H2,1-2H3,(H,20,21,22)
InChIKeyGGUGISZIXHXMOY-UHFFFAOYSA-N
MW348.83 g/mol
LogP3.55
Rot. Bonds8

About N'-(6-chloro-2-cyclopropylpyrimidin-4-yl)-N-(3,5-dimethoxyphenyl)ethane-1,2-diamine

N'-(6-chloro-2-cyclopropylpyrimidin-4-yl)-N-(3,5-dimethoxyphenyl)ethane-1,2-diamine (PubChem CID 86814390) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is N'-(6-chloro-2-cyclopropylpyrimidin-4-yl)-N-(3,5-dimethoxyphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(6-chloro-2-cyclopropylpyrimidin-4-yl)-N-(3,5-dimethoxyphenyl)ethane-1,2-diamine
PubChem CID86814390
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC NameN'-(6-chloro-2-cyclopropylpyrimidin-4-yl)-N-(3,5-dimethoxyphenyl)ethane-1,2-diamine
SMILESCOc1cc(NCCNc2cc(Cl)nc(C3CC3)n2)cc(OC)c1
InChIInChI=1S/C17H21ClN4O2/c1-23-13-7-12(8-14(9-13)24-2)19-5-6-20-16-10-15(18)21-17(22-16)11-3-4-11/h7-11,19H,3-6H2,1-2H3,(H,20,21,22)
InChIKeyGGUGISZIXHXMOY-UHFFFAOYSA-N
XLogP3.55
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.55
H-Bond Donors ≤ 52
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'-(6-chloro-2-cyclopropylpyrimidin-4-yl)-N-(3,5-dimethoxyphenyl)ethane-1,2-diamine?
The IUPAC name of N'-(6-chloro-2-cyclopropylpyrimidin-4-yl)-N-(3,5-dimethoxyphenyl)ethane-1,2-diamine (CID 86814390) is N'-(6-chloro-2-cyclopropylpyrimidin-4-yl)-N-(3,5-dimethoxyphenyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(6-chloro-2-cyclopropylpyrimidin-4-yl)-N-(3,5-dimethoxyphenyl)ethane-1,2-diamine?
The canonical SMILES for N'-(6-chloro-2-cyclopropylpyrimidin-4-yl)-N-(3,5-dimethoxyphenyl)ethane-1,2-diamine is COc1cc(NCCNc2cc(Cl)nc(C3CC3)n2)cc(OC)c1.
What is the InChIKey of N'-(6-chloro-2-cyclopropylpyrimidin-4-yl)-N-(3,5-dimethoxyphenyl)ethane-1,2-diamine?
The InChIKey is GGUGISZIXHXMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-23-13-7-12(8-14(9-13)24-2)19-5-6-20-16-10-15(18)21-17(22-16)11-3-4-11/h7-11,19H,3-6H2,1-2H3,(H,20,21,22).
What are the key properties of N'-(6-chloro-2-cyclopropylpyrimidin-4-yl)-N-(3,5-dimethoxyphenyl)ethane-1,2-diamine?
N'-(6-chloro-2-cyclopropylpyrimidin-4-yl)-N-(3,5-dimethoxyphenyl)ethane-1,2-diamine has a molecular weight of 348.83 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(6-chloro-2-cyclopropylpyrimidin-4-yl)-N-(3,5-dimethoxyphenyl)ethane-1,2-diamine is sourced from PubChem (CID 86814390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).