tert-butyl 4-[3-[(6-chloropyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate

C19H24ClN5O2 — CID 167265712

IUPACtert-butyl 4-[3-[(6-chloropyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(Nc3cc(Cl)ncn3)c2)CC1
InChIInChI=1S/C19H24ClN5O2/c1-19(2,3)27-18(26)25-9-7-24(8-10-25)15-6-4-5-14(11-15)23-17-12-16(20)21-13-22-17/h4-6,11-13H,7-10H2,1-3H3,(H,21,22,23)
InChIKeySLJXVIPRCULPLC-UHFFFAOYSA-N
MW389.89 g/mol
LogP3.93
Rot. Bonds3

About tert-butyl 4-[3-[(6-chloropyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-[(6-chloropyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate (PubChem CID 167265712) has the molecular formula C19H24ClN5O2 and a molecular weight of 389.89 g/mol. Its IUPAC name is tert-butyl 4-[3-[(6-chloropyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(6-chloropyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate
PubChem CID167265712
Molecular FormulaC19H24ClN5O2
Molecular Weight389.89 g/mol
Exact Mass389.16
IUPAC Nametert-butyl 4-[3-[(6-chloropyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(Nc3cc(Cl)ncn3)c2)CC1
InChIInChI=1S/C19H24ClN5O2/c1-19(2,3)27-18(26)25-9-7-24(8-10-25)15-6-4-5-14(11-15)23-17-12-16(20)21-13-22-17/h4-6,11-13H,7-10H2,1-3H3,(H,21,22,23)
InChIKeySLJXVIPRCULPLC-UHFFFAOYSA-N
XLogP3.93
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.89
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307
tert-butyl 4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 70209006
tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
CID 53402759
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-[3-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]piperazine-1-carboxylate
CID 170625591
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-(6-chloropyrimidine-4-carbonyl)piperazine-1-carboxylate
CID 86664519
tert-butyl 4-[4-chloro-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 122632123
tert-butyl 4-[4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate
CID 155709939
tert-butyl 4-[3-(bromomethyl)phenyl]piperazine-1-carboxylate
CID 118989347
tert-butyl 4-(3-isocyanophenyl)piperazine-1-carboxylate
CID 20785690

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(6-chloropyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(6-chloropyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate (CID 167265712) is tert-butyl 4-[3-[(6-chloropyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(6-chloropyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(6-chloropyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc(Nc3cc(Cl)ncn3)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[(6-chloropyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate?
The InChIKey is SLJXVIPRCULPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O2/c1-19(2,3)27-18(26)25-9-7-24(8-10-25)15-6-4-5-14(11-15)23-17-12-16(20)21-13-22-17/h4-6,11-13H,7-10H2,1-3H3,(H,21,22,23).
What are the key properties of tert-butyl 4-[3-[(6-chloropyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[(6-chloropyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate has a molecular weight of 389.89 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(6-chloropyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 167265712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).