N'-[5-(3-chlorophenoxy)pyrimidin-2-yl]propane-1,3-diamine

C13H15ClN4O — CID 117224550

IUPACN'-[5-(3-chlorophenoxy)pyrimidin-2-yl]propane-1,3-diamine
SMILESNCCCNc1ncc(Oc2cccc(Cl)c2)cn1
InChIInChI=1S/C13H15ClN4O/c14-10-3-1-4-11(7-10)19-12-8-17-13(18-9-12)16-6-2-5-15/h1,3-4,7-9H,2,5-6,15H2,(H,16,17,18)
InChIKeyTZYDJFHHQDOIHV-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.68
Rot. Bonds6

About N'-[5-(3-chlorophenoxy)pyrimidin-2-yl]propane-1,3-diamine

N'-[5-(3-chlorophenoxy)pyrimidin-2-yl]propane-1,3-diamine (PubChem CID 117224550) has the molecular formula C13H15ClN4O and a molecular weight of 278.74 g/mol. Its IUPAC name is N'-[5-(3-chlorophenoxy)pyrimidin-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[5-(3-chlorophenoxy)pyrimidin-2-yl]propane-1,3-diamine
PubChem CID117224550
Molecular FormulaC13H15ClN4O
Molecular Weight278.74 g/mol
Exact Mass278.09
IUPAC NameN'-[5-(3-chlorophenoxy)pyrimidin-2-yl]propane-1,3-diamine
SMILESNCCCNc1ncc(Oc2cccc(Cl)c2)cn1
InChIInChI=1S/C13H15ClN4O/c14-10-3-1-4-11(7-10)19-12-8-17-13(18-9-12)16-6-2-5-15/h1,3-4,7-9H,2,5-6,15H2,(H,16,17,18)
InChIKeyTZYDJFHHQDOIHV-UHFFFAOYSA-N
XLogP2.68
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[5-(3-fluorophenoxy)pyrimidin-2-yl]ethane-1,2-diamine
CID 117224521
N'-[5-(4-methylphenoxy)pyrimidin-2-yl]propane-1,3-diamine
CID 117224560
N'-[5-(3-chlorophenyl)pyrimidin-2-yl]ethane-1,2-diamine
CID 117224110
3-[4-(3-chlorophenoxy)pyrazol-1-yl]propan-1-amine
CID 115055461
2-[4-(3-chlorophenoxy)phenoxy]ethanamine
CID 19881384
5-bromo-4-(3-chlorophenoxy)-N-propylpyrimidin-2-amine
CID 80869526
3-(3-chlorophenoxy)propan-1-amine;ethane
CID 156874591
N'-[5-(2-chlorophenyl)pyrimidin-2-yl]propane-1,3-diamine
CID 117224166
2-[3-(3-chlorophenoxy)phenyl]ethanamine
CID 63943128
5-(3-chlorophenoxy)pentan-1-amine;hydrochloride
CID 86262412
N'-[4-[(3-chlorophenyl)methyl]pyrimidin-2-yl]propane-1,3-diamine
CID 117224392
N'-[5-(2-methylphenoxy)pyrimidin-2-yl]ethane-1,2-diamine
CID 117224527

Frequently Asked Questions

What is the IUPAC name of N'-[5-(3-chlorophenoxy)pyrimidin-2-yl]propane-1,3-diamine?
The IUPAC name of N'-[5-(3-chlorophenoxy)pyrimidin-2-yl]propane-1,3-diamine (CID 117224550) is N'-[5-(3-chlorophenoxy)pyrimidin-2-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[5-(3-chlorophenoxy)pyrimidin-2-yl]propane-1,3-diamine?
The canonical SMILES for N'-[5-(3-chlorophenoxy)pyrimidin-2-yl]propane-1,3-diamine is NCCCNc1ncc(Oc2cccc(Cl)c2)cn1.
What is the InChIKey of N'-[5-(3-chlorophenoxy)pyrimidin-2-yl]propane-1,3-diamine?
The InChIKey is TZYDJFHHQDOIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O/c14-10-3-1-4-11(7-10)19-12-8-17-13(18-9-12)16-6-2-5-15/h1,3-4,7-9H,2,5-6,15H2,(H,16,17,18).
What are the key properties of N'-[5-(3-chlorophenoxy)pyrimidin-2-yl]propane-1,3-diamine?
N'-[5-(3-chlorophenoxy)pyrimidin-2-yl]propane-1,3-diamine has a molecular weight of 278.74 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(3-chlorophenoxy)pyrimidin-2-yl]propane-1,3-diamine is sourced from PubChem (CID 117224550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).