1-N-[4-(2,5-dimethylfuran-3-yl)pyrimidin-2-yl]-4-N,4-N-diethylbenzene-1,4-diamine

C20H24N4O — CID 15653054

IUPAC1-N-[4-(2,5-dimethylfuran-3-yl)pyrimidin-2-yl]-4-N,4-N-diethylbenzene-1,4-diamine
SMILESCCN(CC)c1ccc(Nc2nccc(-c3cc(C)oc3C)n2)cc1
InChIInChI=1S/C20H24N4O/c1-5-24(6-2)17-9-7-16(8-10-17)22-20-21-12-11-19(23-20)18-13-14(3)25-15(18)4/h7-13H,5-6H2,1-4H3,(H,21,22,23)
InChIKeyKWMQHGFIUGESRN-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.94
Rot. Bonds6

About 1-N-[4-(2,5-dimethylfuran-3-yl)pyrimidin-2-yl]-4-N,4-N-diethylbenzene-1,4-diamine

1-N-[4-(2,5-dimethylfuran-3-yl)pyrimidin-2-yl]-4-N,4-N-diethylbenzene-1,4-diamine (PubChem CID 15653054) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-N-[4-(2,5-dimethylfuran-3-yl)pyrimidin-2-yl]-4-N,4-N-diethylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[4-(2,5-dimethylfuran-3-yl)pyrimidin-2-yl]-4-N,4-N-diethylbenzene-1,4-diamine
PubChem CID15653054
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name1-N-[4-(2,5-dimethylfuran-3-yl)pyrimidin-2-yl]-4-N,4-N-diethylbenzene-1,4-diamine
SMILESCCN(CC)c1ccc(Nc2nccc(-c3cc(C)oc3C)n2)cc1
InChIInChI=1S/C20H24N4O/c1-5-24(6-2)17-9-7-16(8-10-17)22-20-21-12-11-19(23-20)18-13-14(3)25-15(18)4/h7-13H,5-6H2,1-4H3,(H,21,22,23)
InChIKeyKWMQHGFIUGESRN-UHFFFAOYSA-N
XLogP4.94
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(2,5-dimethylfuran-3-yl)pyrimidin-2-yl]-4-N,4-N-diethylbenzene-1,4-diamine?
The IUPAC name of 1-N-[4-(2,5-dimethylfuran-3-yl)pyrimidin-2-yl]-4-N,4-N-diethylbenzene-1,4-diamine (CID 15653054) is 1-N-[4-(2,5-dimethylfuran-3-yl)pyrimidin-2-yl]-4-N,4-N-diethylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[4-(2,5-dimethylfuran-3-yl)pyrimidin-2-yl]-4-N,4-N-diethylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[4-(2,5-dimethylfuran-3-yl)pyrimidin-2-yl]-4-N,4-N-diethylbenzene-1,4-diamine is CCN(CC)c1ccc(Nc2nccc(-c3cc(C)oc3C)n2)cc1.
What is the InChIKey of 1-N-[4-(2,5-dimethylfuran-3-yl)pyrimidin-2-yl]-4-N,4-N-diethylbenzene-1,4-diamine?
The InChIKey is KWMQHGFIUGESRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c1-5-24(6-2)17-9-7-16(8-10-17)22-20-21-12-11-19(23-20)18-13-14(3)25-15(18)4/h7-13H,5-6H2,1-4H3,(H,21,22,23).
What are the key properties of 1-N-[4-(2,5-dimethylfuran-3-yl)pyrimidin-2-yl]-4-N,4-N-diethylbenzene-1,4-diamine?
1-N-[4-(2,5-dimethylfuran-3-yl)pyrimidin-2-yl]-4-N,4-N-diethylbenzene-1,4-diamine has a molecular weight of 336.44 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(2,5-dimethylfuran-3-yl)pyrimidin-2-yl]-4-N,4-N-diethylbenzene-1,4-diamine is sourced from PubChem (CID 15653054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).