methyl 4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butanoate

C15H17ClN4O2 — CID 10018953

IUPACmethyl 4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butanoate
SMILESCOC(=O)CCCc1nc(N)nc(N)c1-c1cccc(Cl)c1
InChIInChI=1S/C15H17ClN4O2/c1-22-12(21)7-3-6-11-13(14(17)20-15(18)19-11)9-4-2-5-10(16)8-9/h2,4-5,8H,3,6-7H2,1H3,(H4,17,18,19,20)
InChIKeyNKROAACUFYYULW-UHFFFAOYSA-N
MW320.78 g/mol
LogP2.46
Rot. Bonds5

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

methyl 4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butanoate (PubChem CID 10018953) has the molecular formula C15H17ClN4O2 and a molecular weight of 320.78 g/mol. Its IUPAC name is methyl 4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butanoate
PubChem CID10018953
Molecular FormulaC15H17ClN4O2
Molecular Weight320.78 g/mol
Exact Mass320.10
IUPAC Namemethyl 4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butanoate
SMILESCOC(=O)CCCc1nc(N)nc(N)c1-c1cccc(Cl)c1
InChIInChI=1S/C15H17ClN4O2/c1-22-12(21)7-3-6-11-13(14(17)20-15(18)19-11)9-4-2-5-10(16)8-9/h2,4-5,8H,3,6-7H2,1H3,(H4,17,18,19,20)
InChIKeyNKROAACUFYYULW-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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butanoate?
The IUPAC name of methyl 4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butanoate (CID 10018953) is methyl 4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butanoate.
What is the SMILES notation for methyl 4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butanoate?
The canonical SMILES for methyl 4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butanoate is COC(=O)CCCc1nc(N)nc(N)c1-c1cccc(Cl)c1.
What is the InChIKey of methyl 4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butanoate?
The InChIKey is NKROAACUFYYULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O2/c1-22-12(21)7-3-6-11-13(14(17)20-15(18)19-11)9-4-2-5-10(16)8-9/h2,4-5,8H,3,6-7H2,1H3,(H4,17,18,19,20).
What are the key properties of methyl 4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butanoate?
methyl 4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butanoate 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 methyl 4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butanoate is sourced from PubChem (CID 10018953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).