tert-butyl 4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate

C17H25ClN8O2 — CID 118485129

IUPACtert-butyl 4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2cnc(Cl)nc2Nc2cnn(C)n2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25ClN8O2/c1-11-10-25(6-7-26(11)16(27)28-17(2,3)4)12-8-19-15(18)22-14(12)21-13-9-20-24(5)23-13/h8-9,11H,6-7,10H2,1-5H3,(H,19,21,22,23)
InChIKeyKUAKDIOWXKHVEF-UHFFFAOYSA-N
MW408.89 g/mol
LogP2.45
Rot. Bonds3

About tert-butyl 4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 118485129) has the molecular formula C17H25ClN8O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is tert-butyl 4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate
PubChem CID118485129
Molecular FormulaC17H25ClN8O2
Molecular Weight408.89 g/mol
Exact Mass408.18
IUPAC Nametert-butyl 4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2cnc(Cl)nc2Nc2cnn(C)n2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25ClN8O2/c1-11-10-25(6-7-26(11)16(27)28-17(2,3)4)12-8-19-15(18)22-14(12)21-13-9-20-24(5)23-13/h8-9,11H,6-7,10H2,1-5H3,(H,19,21,22,23)
InChIKeyKUAKDIOWXKHVEF-UHFFFAOYSA-N
XLogP2.45
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate (CID 118485129) is tert-butyl 4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate is CC1CN(c2cnc(Cl)nc2Nc2cnn(C)n2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate?
The InChIKey is KUAKDIOWXKHVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN8O2/c1-11-10-25(6-7-26(11)16(27)28-17(2,3)4)12-8-19-15(18)22-14(12)21-13-9-20-24(5)23-13/h8-9,11H,6-7,10H2,1-5H3,(H,19,21,22,23).
What are the key properties of tert-butyl 4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 408.89 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 118485129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).