tert-butyl 4-(6-anilino-2-methylsulfonylpyrimidin-4-yl)piperazine-1-carboxylate

C20H27N5O4S — CID 170442084

IUPACtert-butyl 4-(6-anilino-2-methylsulfonylpyrimidin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(Nc3ccccc3)nc(S(C)(=O)=O)n2)CC1
InChIInChI=1S/C20H27N5O4S/c1-20(2,3)29-19(26)25-12-10-24(11-13-25)17-14-16(21-15-8-6-5-7-9-15)22-18(23-17)30(4,27)28/h5-9,14H,10-13H2,1-4H3,(H,21,22,23)
InChIKeyYLZIVUGTZIGWNC-UHFFFAOYSA-N
MW433.53 g/mol
LogP2.68
Rot. Bonds4

About tert-butyl 4-(6-anilino-2-methylsulfonylpyrimidin-4-yl)piperazine-1-carboxylate

tert-butyl 4-(6-anilino-2-methylsulfonylpyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 170442084) has the molecular formula C20H27N5O4S and a molecular weight of 433.53 g/mol. Its IUPAC name is tert-butyl 4-(6-anilino-2-methylsulfonylpyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-anilino-2-methylsulfonylpyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID170442084
Molecular FormulaC20H27N5O4S
Molecular Weight433.53 g/mol
Exact Mass433.18
IUPAC Nametert-butyl 4-(6-anilino-2-methylsulfonylpyrimidin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(Nc3ccccc3)nc(S(C)(=O)=O)n2)CC1
InChIInChI=1S/C20H27N5O4S/c1-20(2,3)29-19(26)25-12-10-24(11-13-25)17-14-16(21-15-8-6-5-7-9-15)22-18(23-17)30(4,27)28/h5-9,14H,10-13H2,1-4H3,(H,21,22,23)
InChIKeyYLZIVUGTZIGWNC-UHFFFAOYSA-N
XLogP2.68
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-[6-[(4-fluorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]piperazine-1-carboxylate
CID 163290519
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-(2-cyano-6-phenylpyrimidin-4-yl)piperazine-1-carboxylate
CID 58878050
tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 122624197
tert-butyl 2-anilino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170328009
tert-butyl 4-(2-methylsulfonylpyrimidin-5-yl)piperazine-1-carboxylate
CID 168896507
tert-butyl 4-[4-chloro-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 122632123
tert-butyl 4-[4-(4-cyanoanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate
CID 122624151
2-methyl-6-(4-methylsulfonylpiperidin-1-yl)-N-phenylpyrimidin-4-amine
CID 154780681
2-ethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-4-carboxylic acid
CID 169299170
tert-butyl 4-(6-acetyl-2-pyridinyl)piperazine-1-carboxylate
CID 168933947
tert-butyl 4-[3-[(6-chloropyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate
CID 167265712

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-anilino-2-methylsulfonylpyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-anilino-2-methylsulfonylpyrimidin-4-yl)piperazine-1-carboxylate (CID 170442084) is tert-butyl 4-(6-anilino-2-methylsulfonylpyrimidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-anilino-2-methylsulfonylpyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-anilino-2-methylsulfonylpyrimidin-4-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(Nc3ccccc3)nc(S(C)(=O)=O)n2)CC1.
What is the InChIKey of tert-butyl 4-(6-anilino-2-methylsulfonylpyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is YLZIVUGTZIGWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4S/c1-20(2,3)29-19(26)25-12-10-24(11-13-25)17-14-16(21-15-8-6-5-7-9-15)22-18(23-17)30(4,27)28/h5-9,14H,10-13H2,1-4H3,(H,21,22,23).
What are the key properties of tert-butyl 4-(6-anilino-2-methylsulfonylpyrimidin-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(6-anilino-2-methylsulfonylpyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 433.53 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-anilino-2-methylsulfonylpyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 170442084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).