tert-butyl 4-(5-amino-4-carbamoyl-2-pyridinyl)-3-methylpiperazine-1-carboxylate

C16H25N5O3 — CID 175925127

IUPACtert-butyl 4-(5-amino-4-carbamoyl-2-pyridinyl)-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1cc(C(N)=O)c(N)cn1
InChIInChI=1S/C16H25N5O3/c1-10-9-20(15(23)24-16(2,3)4)5-6-21(10)13-7-11(14(18)22)12(17)8-19-13/h7-8,10H,5-6,9,17H2,1-4H3,(H2,18,22)
InChIKeyKCUNCUJKWRBZBK-UHFFFAOYSA-N
MW335.41 g/mol
LogP1.21
Rot. Bonds2

About tert-butyl 4-(5-amino-4-carbamoyl-2-pyridinyl)-3-methylpiperazine-1-carboxylate

tert-butyl 4-(5-amino-4-carbamoyl-2-pyridinyl)-3-methylpiperazine-1-carboxylate (PubChem CID 175925127) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is tert-butyl 4-(5-amino-4-carbamoyl-2-pyridinyl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-amino-4-carbamoyl-2-pyridinyl)-3-methylpiperazine-1-carboxylate
PubChem CID175925127
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Nametert-butyl 4-(5-amino-4-carbamoyl-2-pyridinyl)-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1cc(C(N)=O)c(N)cn1
InChIInChI=1S/C16H25N5O3/c1-10-9-20(15(23)24-16(2,3)4)5-6-21(10)13-7-11(14(18)22)12(17)8-19-13/h7-8,10H,5-6,9,17H2,1-4H3,(H2,18,22)
InChIKeyKCUNCUJKWRBZBK-UHFFFAOYSA-N
XLogP1.21
TPSA114.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 118555132
tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 141408813
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753
tert-butyl 4-(4-amino-1-methylpyrazol-5-yl)-3-methylpiperazine-1-carboxylate
CID 89456401
tert-butyl (3R)-3-methyl-4-(6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 126849469
tert-butyl (3R)-4-(6-cyclopropylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 126849486
tert-butyl (3R)-4-(6-ethynylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 126849836
tert-butyl (3S)-4-(6-cyclobutylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 126849511
tert-butyl (3S)-4-(4-ethoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 118555274
tert-butyl (3S)-3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442298
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
tert-butyl (3S)-4-[7-(5-carbamoyl-4-chloro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 175580629

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-amino-4-carbamoyl-2-pyridinyl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-amino-4-carbamoyl-2-pyridinyl)-3-methylpiperazine-1-carboxylate (CID 175925127) is tert-butyl 4-(5-amino-4-carbamoyl-2-pyridinyl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-amino-4-carbamoyl-2-pyridinyl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-amino-4-carbamoyl-2-pyridinyl)-3-methylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1c1cc(C(N)=O)c(N)cn1.
What is the InChIKey of tert-butyl 4-(5-amino-4-carbamoyl-2-pyridinyl)-3-methylpiperazine-1-carboxylate?
The InChIKey is KCUNCUJKWRBZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3/c1-10-9-20(15(23)24-16(2,3)4)5-6-21(10)13-7-11(14(18)22)12(17)8-19-13/h7-8,10H,5-6,9,17H2,1-4H3,(H2,18,22).
What are the key properties of tert-butyl 4-(5-amino-4-carbamoyl-2-pyridinyl)-3-methylpiperazine-1-carboxylate?
tert-butyl 4-(5-amino-4-carbamoyl-2-pyridinyl)-3-methylpiperazine-1-carboxylate has a molecular weight of 335.41 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-amino-4-carbamoyl-2-pyridinyl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 175925127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).