methyl 2-[4-(2-methylpropanoyl)piperazin-1-yl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxylate

C17H25N5O4 — CID 162458199

IUPACmethyl 2-[4-(2-methylpropanoyl)piperazin-1-yl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(NC2COC2)nc(N2CCN(C(=O)C(C)C)CC2)n1
InChIInChI=1S/C17H25N5O4/c1-11(2)15(23)21-4-6-22(7-5-21)17-19-13(16(24)25-3)8-14(20-17)18-12-9-26-10-12/h8,11-12H,4-7,9-10H2,1-3H3,(H,18,19,20)
InChIKeyJTLWPDVXMUOBOS-UHFFFAOYSA-N
MW363.42 g/mol
LogP0.38
Rot. Bonds5

About methyl 2-[4-(2-methylpropanoyl)piperazin-1-yl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxylate

methyl 2-[4-(2-methylpropanoyl)piperazin-1-yl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxylate (PubChem CID 162458199) has the molecular formula C17H25N5O4 and a molecular weight of 363.42 g/mol. Its IUPAC name is methyl 2-[4-(2-methylpropanoyl)piperazin-1-yl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(2-methylpropanoyl)piperazin-1-yl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxylate
PubChem CID162458199
Molecular FormulaC17H25N5O4
Molecular Weight363.42 g/mol
Exact Mass363.19
IUPAC Namemethyl 2-[4-(2-methylpropanoyl)piperazin-1-yl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(NC2COC2)nc(N2CCN(C(=O)C(C)C)CC2)n1
InChIInChI=1S/C17H25N5O4/c1-11(2)15(23)21-4-6-22(7-5-21)17-19-13(16(24)25-3)8-14(20-17)18-12-9-26-10-12/h8,11-12H,4-7,9-10H2,1-3H3,(H,18,19,20)
InChIKeyJTLWPDVXMUOBOS-UHFFFAOYSA-N
XLogP0.38
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 166070901
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CID 172055298
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CID 162560648
CID 162560648

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-methylpropanoyl)piperazin-1-yl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-[4-(2-methylpropanoyl)piperazin-1-yl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxylate (CID 162458199) is methyl 2-[4-(2-methylpropanoyl)piperazin-1-yl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-[4-(2-methylpropanoyl)piperazin-1-yl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-[4-(2-methylpropanoyl)piperazin-1-yl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxylate is COC(=O)c1cc(NC2COC2)nc(N2CCN(C(=O)C(C)C)CC2)n1.
What is the InChIKey of methyl 2-[4-(2-methylpropanoyl)piperazin-1-yl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxylate?
The InChIKey is JTLWPDVXMUOBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O4/c1-11(2)15(23)21-4-6-22(7-5-21)17-19-13(16(24)25-3)8-14(20-17)18-12-9-26-10-12/h8,11-12H,4-7,9-10H2,1-3H3,(H,18,19,20).
What are the key properties of methyl 2-[4-(2-methylpropanoyl)piperazin-1-yl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxylate?
methyl 2-[4-(2-methylpropanoyl)piperazin-1-yl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxylate has a molecular weight of 363.42 g/mol, XLogP of 0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-methylpropanoyl)piperazin-1-yl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxylate is sourced from PubChem (CID 162458199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).