3-[[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid

C20H20Cl2N6O2S — CID 127035152

IUPAC3-[[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nc(-c2nccs2)cc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)n1
InChIInChI=1S/C20H20Cl2N6O2S/c21-14-2-1-13(11-15(14)22)27-6-8-28(9-7-27)17-12-16(19-23-5-10-31-19)25-20(26-17)24-4-3-18(29)30/h1-2,5,10-12H,3-4,6-9H2,(H,29,30)(H,24,25,26)
InChIKeyVVWVTVVCTPSFQC-UHFFFAOYSA-N
MW479.39 g/mol
LogP4.12
Rot. Bonds7

About 3-[[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid

3-[[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid (PubChem CID 127035152) has the molecular formula C20H20Cl2N6O2S and a molecular weight of 479.39 g/mol. Its IUPAC name is 3-[[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
PubChem CID127035152
Molecular FormulaC20H20Cl2N6O2S
Molecular Weight479.39 g/mol
Exact Mass478.07
IUPAC Name3-[[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nc(-c2nccs2)cc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)n1
InChIInChI=1S/C20H20Cl2N6O2S/c21-14-2-1-13(11-15(14)22)27-6-8-28(9-7-27)17-12-16(19-23-5-10-31-19)25-20(26-17)24-4-3-18(29)30/h1-2,5,10-12H,3-4,6-9H2,(H,29,30)(H,24,25,26)
InChIKeyVVWVTVVCTPSFQC-UHFFFAOYSA-N
XLogP4.12
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.39
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid (CID 127035152) is 3-[[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid is O=C(O)CCNc1nc(-c2nccs2)cc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)n1.
What is the InChIKey of 3-[[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
The InChIKey is VVWVTVVCTPSFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N6O2S/c21-14-2-1-13(11-15(14)22)27-6-8-28(9-7-27)17-12-16(19-23-5-10-31-19)25-20(26-17)24-4-3-18(29)30/h1-2,5,10-12H,3-4,6-9H2,(H,29,30)(H,24,25,26).
What are the key properties of 3-[[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
3-[[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid has a molecular weight of 479.39 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid is sourced from PubChem (CID 127035152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).