2-methylidene-N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]butane-1,4-diamine

C23H26N8 — CID 135243537

IUPAC2-methylidene-N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]butane-1,4-diamine
SMILESC=C(CN)CCNc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1
InChIInChI=1S/C23H26N8/c1-16(10-24)7-8-25-23-21(20-12-28-31(3)15-20)13-26-22(29-23)18-6-4-5-17(9-18)19-11-27-30(2)14-19/h4-6,9,11-15H,1,7-8,10,24H2,2-3H3,(H,25,26,29)
InChIKeyGIEOVHOMGBVERH-UHFFFAOYSA-N
MW414.52 g/mol
LogP3.26
Rot. Bonds8

About 2-methylidene-N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]butane-1,4-diamine

2-methylidene-N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]butane-1,4-diamine (PubChem CID 135243537) has the molecular formula C23H26N8 and a molecular weight of 414.52 g/mol. Its IUPAC name is 2-methylidene-N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]butane-1,4-diamine.

Molecular Properties

Compound Name2-methylidene-N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]butane-1,4-diamine
PubChem CID135243537
Molecular FormulaC23H26N8
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC Name2-methylidene-N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]butane-1,4-diamine
SMILESC=C(CN)CCNc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1
InChIInChI=1S/C23H26N8/c1-16(10-24)7-8-25-23-21(20-12-28-31(3)15-20)13-26-22(29-23)18-6-4-5-17(9-18)19-11-27-30(2)14-19/h4-6,9,11-15H,1,7-8,10,24H2,2-3H3,(H,25,26,29)
InChIKeyGIEOVHOMGBVERH-UHFFFAOYSA-N
XLogP3.26
TPSA99.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]butane-1,4-diamine?
The IUPAC name of 2-methylidene-N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]butane-1,4-diamine (CID 135243537) is 2-methylidene-N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]butane-1,4-diamine.
What is the SMILES notation for 2-methylidene-N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]butane-1,4-diamine?
The canonical SMILES for 2-methylidene-N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]butane-1,4-diamine is C=C(CN)CCNc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1.
What is the InChIKey of 2-methylidene-N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]butane-1,4-diamine?
The InChIKey is GIEOVHOMGBVERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8/c1-16(10-24)7-8-25-23-21(20-12-28-31(3)15-20)13-26-22(29-23)18-6-4-5-17(9-18)19-11-27-30(2)14-19/h4-6,9,11-15H,1,7-8,10,24H2,2-3H3,(H,25,26,29).
What are the key properties of 2-methylidene-N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]butane-1,4-diamine?
2-methylidene-N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]butane-1,4-diamine has a molecular weight of 414.52 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]butane-1,4-diamine is sourced from PubChem (CID 135243537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).