tert-butyl 4-(6-pentan-3-ylpyrimidin-4-yl)piperazine-1-carboxylate

C18H30N4O2 — CID 126849691

IUPACtert-butyl 4-(6-pentan-3-ylpyrimidin-4-yl)piperazine-1-carboxylate
SMILESCCC(CC)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ncn1
InChIInChI=1S/C18H30N4O2/c1-6-14(7-2)15-12-16(20-13-19-15)21-8-10-22(11-9-21)17(23)24-18(3,4)5/h12-14H,6-11H2,1-5H3
InChIKeyFHANBYCAPUYGAZ-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.44
Rot. Bonds4

About tert-butyl 4-(6-pentan-3-ylpyrimidin-4-yl)piperazine-1-carboxylate

tert-butyl 4-(6-pentan-3-ylpyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 126849691) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is tert-butyl 4-(6-pentan-3-ylpyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-pentan-3-ylpyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID126849691
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Nametert-butyl 4-(6-pentan-3-ylpyrimidin-4-yl)piperazine-1-carboxylate
SMILESCCC(CC)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ncn1
InChIInChI=1S/C18H30N4O2/c1-6-14(7-2)15-12-16(20-13-19-15)21-8-10-22(11-9-21)17(23)24-18(3,4)5/h12-14H,6-11H2,1-5H3
InChIKeyFHANBYCAPUYGAZ-UHFFFAOYSA-N
XLogP3.44
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxylate
CID 86690166
tert-butyl 4-[6-(butan-2-ylcarbamoylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 155962552
tert-butyl N-[1-(6-pentan-3-ylpyrimidin-4-yl)piperidin-4-yl]carbamate
CID 126849680
tert-butyl 4-(6-tert-butylpyrimidin-4-yl)piperazine-1-carboxylate
CID 126850013
tert-butyl 4-(6-propan-2-yloxypyrimidin-4-yl)piperazine-1-carboxylate
CID 66748395
tert-butyl 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 70812514
tert-butyl 4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazine-1-carboxylate
CID 66747847
tert-butyl 3-[(6-pentan-3-ylpyrimidin-4-yl)amino]azetidine-1-carboxylate
CID 126849675
tert-butyl 4-(6-methoxypyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 171997599
tert-butyl 4-[5-(1-hydroxypropyl)-4-methyl-2-pyridinyl]piperazine-1-carboxylate
CID 102545634
2-ethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-4-carboxylic acid
CID 169299170
tert-butyl 4-(4-ethynyl-5-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 175400380

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-pentan-3-ylpyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-pentan-3-ylpyrimidin-4-yl)piperazine-1-carboxylate (CID 126849691) is tert-butyl 4-(6-pentan-3-ylpyrimidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-pentan-3-ylpyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-pentan-3-ylpyrimidin-4-yl)piperazine-1-carboxylate is CCC(CC)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ncn1.
What is the InChIKey of tert-butyl 4-(6-pentan-3-ylpyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is FHANBYCAPUYGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-6-14(7-2)15-12-16(20-13-19-15)21-8-10-22(11-9-21)17(23)24-18(3,4)5/h12-14H,6-11H2,1-5H3.
What are the key properties of tert-butyl 4-(6-pentan-3-ylpyrimidin-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(6-pentan-3-ylpyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 334.46 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-pentan-3-ylpyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 126849691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).