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Tert-butyl 4-[6-(butan-2-ylcarbamoylamino)pyrimidin-4-yl]piperazine-1-carboxylate

C18H30N6O3 — CID 155962552

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl 4-[6-(butan-2-ylcarbamoylamino)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCC(C)NC(=O)Nc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ncn1
InChIInChI=1S/C18H30N6O3/c1-6-13(2)21-16(25)22-14-11-15(20-12-19-14)23-7-9-24(10-8-23)17(26)27-18(3,4)5/h11-13H,6-10H2,1-5H3,(H2,19,20,21,22,25)
InChIKeyJVFHZQHKPJWOTK-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.45
Rot. Bonds4

About Tert-butyl 4-[6-(butan-2-ylcarbamoylamino)pyrimidin-4-yl]piperazine-1-carboxylate

Tert-butyl 4-[6-(butan-2-ylcarbamoylamino)pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 155962552) has the molecular formula C18H30N6O3 and a molecular weight of 378.48 g/mol. Its IUPAC name is tert-butyl 4-[6-(butan-2-ylcarbamoylamino)pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl 4-[6-(butan-2-ylcarbamoylamino)pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID155962552
Molecular FormulaC18H30N6O3
Molecular Weight378.48 g/mol
Exact Mass378.24
IUPAC Nametert-butyl 4-[6-(butan-2-ylcarbamoylamino)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCC(C)NC(=O)Nc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ncn1
InChIInChI=1S/C18H30N6O3/c1-6-13(2)21-16(25)22-14-11-15(20-12-19-14)23-7-9-24(10-8-23)17(26)27-18(3,4)5/h11-13H,6-10H2,1-5H3,(H2,19,20,21,22,25)
InChIKeyJVFHZQHKPJWOTK-UHFFFAOYSA-N
XLogP2.45
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[6-(butan-2-ylcarbamoylamino)pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of Tert-butyl 4-[6-(butan-2-ylcarbamoylamino)pyrimidin-4-yl]piperazine-1-carboxylate (CID 155962552) is tert-butyl 4-[6-(butan-2-ylcarbamoylamino)pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for Tert-butyl 4-[6-(butan-2-ylcarbamoylamino)pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for Tert-butyl 4-[6-(butan-2-ylcarbamoylamino)pyrimidin-4-yl]piperazine-1-carboxylate is CCC(C)NC(=O)Nc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ncn1.
What is the InChIKey of Tert-butyl 4-[6-(butan-2-ylcarbamoylamino)pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is JVFHZQHKPJWOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O3/c1-6-13(2)21-16(25)22-14-11-15(20-12-19-14)23-7-9-24(10-8-23)17(26)27-18(3,4)5/h11-13H,6-10H2,1-5H3,(H2,19,20,21,22,25).
What are the key properties of Tert-butyl 4-[6-(butan-2-ylcarbamoylamino)pyrimidin-4-yl]piperazine-1-carboxylate?
Tert-butyl 4-[6-(butan-2-ylcarbamoylamino)pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 378.48 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 4-[6-(butan-2-ylcarbamoylamino)pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155962552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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