3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl acetate

C15H17ClN4O2 — CID 11290186

IUPAC3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl acetate
SMILESCC(=O)OCCCc1nc(N)nc(N)c1-c1cccc(Cl)c1
InChIInChI=1S/C15H17ClN4O2/c1-9(21)22-7-3-6-12-13(14(17)20-15(18)19-12)10-4-2-5-11(16)8-10/h2,4-5,8H,3,6-7H2,1H3,(H4,17,18,19,20)
InChIKeyYRAOVTHKXFGTRW-UHFFFAOYSA-N
MW320.78 g/mol
LogP2.46
Rot. Bonds5

About 3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl acetate

3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl acetate (PubChem CID 11290186) has the molecular formula C15H17ClN4O2 and a molecular weight of 320.78 g/mol. Its IUPAC name is 3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl acetate.

Molecular Properties

Compound Name3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl acetate
PubChem CID11290186
Molecular FormulaC15H17ClN4O2
Molecular Weight320.78 g/mol
Exact Mass320.10
IUPAC Name3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl acetate
SMILESCC(=O)OCCCc1nc(N)nc(N)c1-c1cccc(Cl)c1
InChIInChI=1S/C15H17ClN4O2/c1-9(21)22-7-3-6-12-13(14(17)20-15(18)19-12)10-4-2-5-11(16)8-10/h2,4-5,8H,3,6-7H2,1H3,(H4,17,18,19,20)
InChIKeyYRAOVTHKXFGTRW-UHFFFAOYSA-N
XLogP2.46
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 52.46
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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Related Compounds

5-(3-Chlorophenyl)-6-ethylpyrimidine-2,4-diamine
CID 10060600
5-(3-Chlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 13926968
Methyl 4-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]butanoate
CID 10426185
4-[2,6-Diamino-5-(3-chloro-phenyl)-pyrimidin-4-yl]-butyric acid methyl ester
CID 10018953
Benzyl 3-(2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl)propyl carbonate
CID 10476801
3-(2,6-Diamino-5-(3-chlorophenyl)pyrimidin-4-yl)propyl benzoate
CID 11463215
3-(2,6-Diamino-5-(3-chlorophenyl)pyrimidin-4-yl)propan-1-ol
CID 11369471
Acetic acid 3-(2,6-diamino-5-phenyl-pyrimidin-4-yl)-propyl ester
CID 11369668
5-(3-Chlorophenyl)-6-(ethoxymethyl)pyrimidine-2,4-diamine
CID 309417
6-Butyl-5-(4-chlorophenyl)pyrimidine-2,4-diamine
CID 53345189
(2S,3R)-5-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]pentane-1,2,3-triol
CID 44423938
(2S,3S)-5-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]pentane-1,2,3-triol
CID 44423942

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl acetate?
The IUPAC name of 3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl acetate (CID 11290186) is 3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl acetate.
What is the SMILES notation for 3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl acetate?
The canonical SMILES for 3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl acetate is CC(=O)OCCCc1nc(N)nc(N)c1-c1cccc(Cl)c1.
What is the InChIKey of 3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl acetate?
The InChIKey is YRAOVTHKXFGTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O2/c1-9(21)22-7-3-6-12-13(14(17)20-15(18)19-12)10-4-2-5-11(16)8-10/h2,4-5,8H,3,6-7H2,1H3,(H4,17,18,19,20).
What are the key properties of 3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl acetate?
3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl acetate has a molecular weight of 320.78 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl acetate is sourced from PubChem (CID 11290186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).