tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate

C20H26ClN5O3 — CID 141427262

IUPACtert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate
SMILESCOc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1ccnc(Cl)n1
InChIInChI=1S/C20H26ClN5O3/c1-20(2,3)29-19(27)26-11-9-25(10-12-26)14-5-6-15(16(13-14)28-4)23-17-7-8-22-18(21)24-17/h5-8,13H,9-12H2,1-4H3,(H,22,23,24)
InChIKeyCTVDDJWSUCCYOM-UHFFFAOYSA-N
MW419.91 g/mol
LogP3.94
Rot. Bonds4

About tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate (PubChem CID 141427262) has the molecular formula C20H26ClN5O3 and a molecular weight of 419.91 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate
PubChem CID141427262
Molecular FormulaC20H26ClN5O3
Molecular Weight419.91 g/mol
Exact Mass419.17
IUPAC Nametert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate
SMILESCOc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1ccnc(Cl)n1
InChIInChI=1S/C20H26ClN5O3/c1-20(2,3)29-19(27)26-11-9-25(10-12-26)14-5-6-15(16(13-14)28-4)23-17-7-8-22-18(21)24-17/h5-8,13H,9-12H2,1-4H3,(H,22,23,24)
InChIKeyCTVDDJWSUCCYOM-UHFFFAOYSA-N
XLogP3.94
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[4-[(2,5-dichloropyrimidin-4-yl)amino]-3-(difluoromethoxy)phenyl]piperazine-1-carboxylate
CID 118105653
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CID 118105704
tert-butyl 4-[4-[(3-ethoxy-3-oxopropyl)amino]-3-methoxyphenyl]piperazine-1-carboxylate
CID 171785558
tert-butyl 4-[4-[[5-chloro-4-(3-nitrophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate
CID 67128642
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307
tert-butyl 4-[3-amino-4-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate
CID 156633490
tert-butyl 4-[2-(chloromethoxycarbonyl)-4-pyridinyl]piperazine-1-carboxylate
CID 165438967
tert-butyl 4-[3-(2-chloropyrimidin-4-yl)-5-cyanophenyl]piperazine-1-carboxylate
CID 59588219
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-[4-[4-[[5-chloro-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]piperidine-1-carboxylate
CID 160858186
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 67978335

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate (CID 141427262) is tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate is COc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1ccnc(Cl)n1.
What is the InChIKey of tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate?
The InChIKey is CTVDDJWSUCCYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O3/c1-20(2,3)29-19(27)26-11-9-25(10-12-26)14-5-6-15(16(13-14)28-4)23-17-7-8-22-18(21)24-17/h5-8,13H,9-12H2,1-4H3,(H,22,23,24).
What are the key properties of tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate has a molecular weight of 419.91 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 141427262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).