tert-butyl 4-[4-chloro-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate

C20H26ClN5O2 — CID 122632123

IUPACtert-butyl 4-[4-chloro-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCc1ccc(Nc2cc(Cl)nc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1
InChIInChI=1S/C20H26ClN5O2/c1-14-5-7-15(8-6-14)22-17-13-16(21)23-18(24-17)25-9-11-26(12-10-25)19(27)28-20(2,3)4/h5-8,13H,9-12H2,1-4H3,(H,22,23,24)
InChIKeyKIKFNVGIZRXAEK-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.24
Rot. Bonds3

About tert-butyl 4-[4-chloro-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4-chloro-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 122632123) has the molecular formula C20H26ClN5O2 and a molecular weight of 403.91 g/mol. Its IUPAC name is tert-butyl 4-[4-chloro-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-chloro-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID122632123
Molecular FormulaC20H26ClN5O2
Molecular Weight403.91 g/mol
Exact Mass403.18
IUPAC Nametert-butyl 4-[4-chloro-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCc1ccc(Nc2cc(Cl)nc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1
InChIInChI=1S/C20H26ClN5O2/c1-14-5-7-15(8-6-14)22-17-13-16(21)23-18(24-17)25-9-11-26(12-10-25)19(27)28-20(2,3)4/h5-8,13H,9-12H2,1-4H3,(H,22,23,24)
InChIKeyKIKFNVGIZRXAEK-UHFFFAOYSA-N
XLogP4.24
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[4-(4-cyanoanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate
CID 122624151
tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 122624197
tert-butyl 4-[4-(4-fluoroanilino)-6-(1,3-thiazol-5-yl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 122632279
tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750
2-methoxy-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 121031773
tert-butyl 4-(4-chloro-6-methyl-1,3,5-triazin-2-yl)piperazine-1-carboxylate
CID 88917317
tert-butyl 4-[3-[(6-chloropyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate
CID 167265712
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
1-[4-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]ethanone
CID 122346475
tert-butyl 4-(2-chloro-6-methoxycarbonyl-4-pyridinyl)piperazine-1-carboxylate
CID 178116339
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
2-(2,4-dichlorophenoxy)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 121031951

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-chloro-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-chloro-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate (CID 122632123) is tert-butyl 4-[4-chloro-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-chloro-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-chloro-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate is Cc1ccc(Nc2cc(Cl)nc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1.
What is the InChIKey of tert-butyl 4-[4-chloro-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is KIKFNVGIZRXAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O2/c1-14-5-7-15(8-6-14)22-17-13-16(21)23-18(24-17)25-9-11-26(12-10-25)19(27)28-20(2,3)4/h5-8,13H,9-12H2,1-4H3,(H,22,23,24).
What are the key properties of tert-butyl 4-[4-chloro-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-chloro-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 403.91 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-chloro-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 122632123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).