N,N'-bis(5-chloropyrimidin-4-yl)propane-1,3-diamine

C11H12Cl2N6 — CID 86804849

IUPACN,N'-bis(5-chloropyrimidin-4-yl)propane-1,3-diamine
SMILESClc1cncnc1NCCCNc1ncncc1Cl
InChIInChI=1S/C11H12Cl2N6/c12-8-4-14-6-18-10(8)16-2-1-3-17-11-9(13)5-15-7-19-11/h4-7H,1-3H2,(H,14,16,18)(H,15,17,19)
InChIKeyDQTMWKOGWMEMKK-UHFFFAOYSA-N
MW299.16 g/mol
LogP2.49
Rot. Bonds6

About N,N'-bis(5-chloropyrimidin-4-yl)propane-1,3-diamine

N,N'-bis(5-chloropyrimidin-4-yl)propane-1,3-diamine (PubChem CID 86804849) has the molecular formula C11H12Cl2N6 and a molecular weight of 299.16 g/mol. Its IUPAC name is N,N'-bis(5-chloropyrimidin-4-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN,N'-bis(5-chloropyrimidin-4-yl)propane-1,3-diamine
PubChem CID86804849
Molecular FormulaC11H12Cl2N6
Molecular Weight299.16 g/mol
Exact Mass298.05
IUPAC NameN,N'-bis(5-chloropyrimidin-4-yl)propane-1,3-diamine
SMILESClc1cncnc1NCCCNc1ncncc1Cl
InChIInChI=1S/C11H12Cl2N6/c12-8-4-14-6-18-10(8)16-2-1-3-17-11-9(13)5-15-7-19-11/h4-7H,1-3H2,(H,14,16,18)(H,15,17,19)
InChIKeyDQTMWKOGWMEMKK-UHFFFAOYSA-N
XLogP2.49
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 52.49
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,N'-bis(5-chloropyrimidin-4-yl)propane-1,3-diamine?
The IUPAC name of N,N'-bis(5-chloropyrimidin-4-yl)propane-1,3-diamine (CID 86804849) is N,N'-bis(5-chloropyrimidin-4-yl)propane-1,3-diamine.
What is the SMILES notation for N,N'-bis(5-chloropyrimidin-4-yl)propane-1,3-diamine?
The canonical SMILES for N,N'-bis(5-chloropyrimidin-4-yl)propane-1,3-diamine is Clc1cncnc1NCCCNc1ncncc1Cl.
What is the InChIKey of N,N'-bis(5-chloropyrimidin-4-yl)propane-1,3-diamine?
The InChIKey is DQTMWKOGWMEMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N6/c12-8-4-14-6-18-10(8)16-2-1-3-17-11-9(13)5-15-7-19-11/h4-7H,1-3H2,(H,14,16,18)(H,15,17,19).
What are the key properties of N,N'-bis(5-chloropyrimidin-4-yl)propane-1,3-diamine?
N,N'-bis(5-chloropyrimidin-4-yl)propane-1,3-diamine has a molecular weight of 299.16 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(5-chloropyrimidin-4-yl)propane-1,3-diamine is sourced from PubChem (CID 86804849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).