6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid

C15H22N4O5 — CID 171767601

IUPAC6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
SMILESCOc1cc(C(=O)O)nc(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C15H22N4O5/c1-15(2,3)24-14(22)19-7-5-18(6-8-19)13-16-10(12(20)21)9-11(17-13)23-4/h9H,5-8H2,1-4H3,(H,20,21)
InChIKeyPUUWYGKFLUDXIB-UHFFFAOYSA-N
MW338.36 g/mol
LogP1.24
Rot. Bonds3

About 6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid

6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid (PubChem CID 171767601) has the molecular formula C15H22N4O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is 6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
PubChem CID171767601
Molecular FormulaC15H22N4O5
Molecular Weight338.36 g/mol
Exact Mass338.16
IUPAC Name6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
SMILESCOc1cc(C(=O)O)nc(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C15H22N4O5/c1-15(2,3)24-14(22)19-7-5-18(6-8-19)13-16-10(12(20)21)9-11(17-13)23-4/h9H,5-8H2,1-4H3,(H,20,21)
InChIKeyPUUWYGKFLUDXIB-UHFFFAOYSA-N
XLogP1.24
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
CID 54412110
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
6-methoxy-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-4-carboxylic acid
CID 143755941
tert-butyl 4-(6-methoxypyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 171997599
3-methoxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cinnoline-8-carboxylic acid
CID 167500348
tert-butyl 4-(4-chloro-6-methyl-1,3,5-triazin-2-yl)piperazine-1-carboxylate
CID 88917317
methyl 6-methoxy-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrimidine-4-carboxylate
CID 67209275
tert-butyl 4-(5-aminopyrimidin-2-yl)piperazine-1-carboxylate
CID 59464319
methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-pyrrolidin-1-ylpyrimidine-4-carboxylate
CID 166070921
1-[4-(4,6-dimethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 136542255
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-(6-methyl-2-morpholin-4-ylpyrimidine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 95752738

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid (CID 171767601) is 6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid is COc1cc(C(=O)O)nc(N2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of 6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid?
The InChIKey is PUUWYGKFLUDXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O5/c1-15(2,3)24-14(22)19-7-5-18(6-8-19)13-16-10(12(20)21)9-11(17-13)23-4/h9H,5-8H2,1-4H3,(H,20,21).
What are the key properties of 6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid?
6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid has a molecular weight of 338.36 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 171767601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).