4-[5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3H-indol-2-yl]benzene-1,2-diamine

C18H19N5 — CID 165025013

IUPAC4-[5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3H-indol-2-yl]benzene-1,2-diamine
SMILESNc1ccc(C2=Nc3ccc(C4=NCCCN4)cc3C2)cc1N
InChIInChI=1S/C18H19N5/c19-14-4-2-11(9-15(14)20)17-10-13-8-12(3-5-16(13)23-17)18-21-6-1-7-22-18/h2-5,8-9H,1,6-7,10,19-20H2,(H,21,22)
InChIKeyLSZFBXYIQNWKPL-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.27
Rot. Bonds2

About 4-[5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3H-indol-2-yl]benzene-1,2-diamine

4-[5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3H-indol-2-yl]benzene-1,2-diamine (PubChem CID 165025013) has the molecular formula C18H19N5 and a molecular weight of 305.38 g/mol. Its IUPAC name is 4-[5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3H-indol-2-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-[5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3H-indol-2-yl]benzene-1,2-diamine
PubChem CID165025013
Molecular FormulaC18H19N5
Molecular Weight305.38 g/mol
Exact Mass305.16
IUPAC Name4-[5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3H-indol-2-yl]benzene-1,2-diamine
SMILESNc1ccc(C2=Nc3ccc(C4=NCCCN4)cc3C2)cc1N
InChIInChI=1S/C18H19N5/c19-14-4-2-11(9-15(14)20)17-10-13-8-12(3-5-16(13)23-17)18-21-6-1-7-22-18/h2-5,8-9H,1,6-7,10,19-20H2,(H,21,22)
InChIKeyLSZFBXYIQNWKPL-UHFFFAOYSA-N
XLogP2.27
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3H-indol-2-yl]benzene-1,2-diamine?
The IUPAC name of 4-[5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3H-indol-2-yl]benzene-1,2-diamine (CID 165025013) is 4-[5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3H-indol-2-yl]benzene-1,2-diamine.
What is the SMILES notation for 4-[5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3H-indol-2-yl]benzene-1,2-diamine?
The canonical SMILES for 4-[5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3H-indol-2-yl]benzene-1,2-diamine is Nc1ccc(C2=Nc3ccc(C4=NCCCN4)cc3C2)cc1N.
What is the InChIKey of 4-[5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3H-indol-2-yl]benzene-1,2-diamine?
The InChIKey is LSZFBXYIQNWKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5/c19-14-4-2-11(9-15(14)20)17-10-13-8-12(3-5-16(13)23-17)18-21-6-1-7-22-18/h2-5,8-9H,1,6-7,10,19-20H2,(H,21,22).
What are the key properties of 4-[5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3H-indol-2-yl]benzene-1,2-diamine?
4-[5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3H-indol-2-yl]benzene-1,2-diamine has a molecular weight of 305.38 g/mol, XLogP of 2.27, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3H-indol-2-yl]benzene-1,2-diamine is sourced from PubChem (CID 165025013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).