ethyl 4-[2-amino-5-(3-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate

C18H23N5O3 — CID 70671737

IUPACethyl 4-[2-amino-5-(3-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(N)nc(C)c2-c2cccc(O)c2)CC1
InChIInChI=1S/C18H23N5O3/c1-3-26-18(25)23-9-7-22(8-10-23)16-15(12(2)20-17(19)21-16)13-5-4-6-14(24)11-13/h4-6,11,24H,3,7-10H2,1-2H3,(H2,19,20,21)
InChIKeyAITVPZYSNPUUFM-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.02
Rot. Bonds3

About ethyl 4-[2-amino-5-(3-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate

ethyl 4-[2-amino-5-(3-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 70671737) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is ethyl 4-[2-amino-5-(3-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-amino-5-(3-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID70671737
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Nameethyl 4-[2-amino-5-(3-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(N)nc(C)c2-c2cccc(O)c2)CC1
InChIInChI=1S/C18H23N5O3/c1-3-26-18(25)23-9-7-22(8-10-23)16-15(12(2)20-17(19)21-16)13-5-4-6-14(24)11-13/h4-6,11,24H,3,7-10H2,1-2H3,(H2,19,20,21)
InChIKeyAITVPZYSNPUUFM-UHFFFAOYSA-N
XLogP2.02
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-amino-5-(3-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-amino-5-(3-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate (CID 70671737) is ethyl 4-[2-amino-5-(3-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-amino-5-(3-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-amino-5-(3-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc(N)nc(C)c2-c2cccc(O)c2)CC1.
What is the InChIKey of ethyl 4-[2-amino-5-(3-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is AITVPZYSNPUUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-3-26-18(25)23-9-7-22(8-10-23)16-15(12(2)20-17(19)21-16)13-5-4-6-14(24)11-13/h4-6,11,24H,3,7-10H2,1-2H3,(H2,19,20,21).
What are the key properties of ethyl 4-[2-amino-5-(3-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[2-amino-5-(3-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-amino-5-(3-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 70671737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).