N'-[4-(3-chlorophenyl)-2-ethylpyrimidin-5-yl]propane-1,3-diamine

C15H19ClN4 — CID 117211767

IUPACN'-[4-(3-chlorophenyl)-2-ethylpyrimidin-5-yl]propane-1,3-diamine
SMILESCCc1ncc(NCCCN)c(-c2cccc(Cl)c2)n1
InChIInChI=1S/C15H19ClN4/c1-2-14-19-10-13(18-8-4-7-17)15(20-14)11-5-3-6-12(16)9-11/h3,5-6,9-10,18H,2,4,7-8,17H2,1H3
InChIKeyCISMMKVXJMKEQY-UHFFFAOYSA-N
MW290.80 g/mol
LogP3.12
Rot. Bonds6

About N'-[4-(3-chlorophenyl)-2-ethylpyrimidin-5-yl]propane-1,3-diamine

N'-[4-(3-chlorophenyl)-2-ethylpyrimidin-5-yl]propane-1,3-diamine (PubChem CID 117211767) has the molecular formula C15H19ClN4 and a molecular weight of 290.80 g/mol. Its IUPAC name is N'-[4-(3-chlorophenyl)-2-ethylpyrimidin-5-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[4-(3-chlorophenyl)-2-ethylpyrimidin-5-yl]propane-1,3-diamine
PubChem CID117211767
Molecular FormulaC15H19ClN4
Molecular Weight290.80 g/mol
Exact Mass290.13
IUPAC NameN'-[4-(3-chlorophenyl)-2-ethylpyrimidin-5-yl]propane-1,3-diamine
SMILESCCc1ncc(NCCCN)c(-c2cccc(Cl)c2)n1
InChIInChI=1S/C15H19ClN4/c1-2-14-19-10-13(18-8-4-7-17)15(20-14)11-5-3-6-12(16)9-11/h3,5-6,9-10,18H,2,4,7-8,17H2,1H3
InChIKeyCISMMKVXJMKEQY-UHFFFAOYSA-N
XLogP3.12
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.80
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-[4-(3-chlorophenyl)-2-ethylpyrimidin-5-yl]propane-1,3-diamine?
The IUPAC name of N'-[4-(3-chlorophenyl)-2-ethylpyrimidin-5-yl]propane-1,3-diamine (CID 117211767) is N'-[4-(3-chlorophenyl)-2-ethylpyrimidin-5-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[4-(3-chlorophenyl)-2-ethylpyrimidin-5-yl]propane-1,3-diamine?
The canonical SMILES for N'-[4-(3-chlorophenyl)-2-ethylpyrimidin-5-yl]propane-1,3-diamine is CCc1ncc(NCCCN)c(-c2cccc(Cl)c2)n1.
What is the InChIKey of N'-[4-(3-chlorophenyl)-2-ethylpyrimidin-5-yl]propane-1,3-diamine?
The InChIKey is CISMMKVXJMKEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4/c1-2-14-19-10-13(18-8-4-7-17)15(20-14)11-5-3-6-12(16)9-11/h3,5-6,9-10,18H,2,4,7-8,17H2,1H3.
What are the key properties of N'-[4-(3-chlorophenyl)-2-ethylpyrimidin-5-yl]propane-1,3-diamine?
N'-[4-(3-chlorophenyl)-2-ethylpyrimidin-5-yl]propane-1,3-diamine has a molecular weight of 290.80 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(3-chlorophenyl)-2-ethylpyrimidin-5-yl]propane-1,3-diamine is sourced from PubChem (CID 117211767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).