tert-butyl 4-[4-[(2,5-dichloropyrimidin-4-yl)amino]-3-(difluoromethoxy)phenyl]piperazine-1-carboxylate

C20H23Cl2F2N5O3 — CID 118105653

IUPACtert-butyl 4-[4-[(2,5-dichloropyrimidin-4-yl)amino]-3-(difluoromethoxy)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3nc(Cl)ncc3Cl)c(OC(F)F)c2)CC1
InChIInChI=1S/C20H23Cl2F2N5O3/c1-20(2,3)32-19(30)29-8-6-28(7-9-29)12-4-5-14(15(10-12)31-18(23)24)26-16-13(21)11-25-17(22)27-16/h4-5,10-11,18H,6-9H2,1-3H3,(H,25,26,27)
InChIKeyMEPLDKLXMSRHKS-UHFFFAOYSA-N
MW490.34 g/mol
LogP5.19
Rot. Bonds5

About tert-butyl 4-[4-[(2,5-dichloropyrimidin-4-yl)amino]-3-(difluoromethoxy)phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(2,5-dichloropyrimidin-4-yl)amino]-3-(difluoromethoxy)phenyl]piperazine-1-carboxylate (PubChem CID 118105653) has the molecular formula C20H23Cl2F2N5O3 and a molecular weight of 490.34 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2,5-dichloropyrimidin-4-yl)amino]-3-(difluoromethoxy)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(2,5-dichloropyrimidin-4-yl)amino]-3-(difluoromethoxy)phenyl]piperazine-1-carboxylate
PubChem CID118105653
Molecular FormulaC20H23Cl2F2N5O3
Molecular Weight490.34 g/mol
Exact Mass489.11
IUPAC Nametert-butyl 4-[4-[(2,5-dichloropyrimidin-4-yl)amino]-3-(difluoromethoxy)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3nc(Cl)ncc3Cl)c(OC(F)F)c2)CC1
InChIInChI=1S/C20H23Cl2F2N5O3/c1-20(2,3)32-19(30)29-8-6-28(7-9-29)12-4-5-14(15(10-12)31-18(23)24)26-16-13(21)11-25-17(22)27-16/h4-5,10-11,18H,6-9H2,1-3H3,(H,25,26,27)
InChIKeyMEPLDKLXMSRHKS-UHFFFAOYSA-N
XLogP5.19
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.34
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate
CID 141427262
tert-butyl 4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate
CID 118105704
tert-butyl 4-[4-[(7-chloro-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl)amino]-3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate
CID 90188013
tert-butyl 4-[4-[[7-[(2,6-dichlorophenyl)methyl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]amino]-3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate
CID 90187468
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
trans-(1R,2R)-2-[[5-chloro-2-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
CID 170680703
1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-(tert-butylamino)phenyl]piperazin-1-yl]ethanone
CID 72547226
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-[3-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-2-(difluoromethoxy)-6-[fluoro(pyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate
CID 118105715
tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
CID 56763780
2,5-dichloro-N-[4-(difluoromethoxy)-2-methylphenyl]pyrimidin-4-amine
CID 170076502
tert-butyl 4-[4-[[5-chloro-4-(3-nitrophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate
CID 67128642

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(2,5-dichloropyrimidin-4-yl)amino]-3-(difluoromethoxy)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(2,5-dichloropyrimidin-4-yl)amino]-3-(difluoromethoxy)phenyl]piperazine-1-carboxylate (CID 118105653) is tert-butyl 4-[4-[(2,5-dichloropyrimidin-4-yl)amino]-3-(difluoromethoxy)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(2,5-dichloropyrimidin-4-yl)amino]-3-(difluoromethoxy)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(2,5-dichloropyrimidin-4-yl)amino]-3-(difluoromethoxy)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3nc(Cl)ncc3Cl)c(OC(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(2,5-dichloropyrimidin-4-yl)amino]-3-(difluoromethoxy)phenyl]piperazine-1-carboxylate?
The InChIKey is MEPLDKLXMSRHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2F2N5O3/c1-20(2,3)32-19(30)29-8-6-28(7-9-29)12-4-5-14(15(10-12)31-18(23)24)26-16-13(21)11-25-17(22)27-16/h4-5,10-11,18H,6-9H2,1-3H3,(H,25,26,27).
What are the key properties of tert-butyl 4-[4-[(2,5-dichloropyrimidin-4-yl)amino]-3-(difluoromethoxy)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(2,5-dichloropyrimidin-4-yl)amino]-3-(difluoromethoxy)phenyl]piperazine-1-carboxylate has a molecular weight of 490.34 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(2,5-dichloropyrimidin-4-yl)amino]-3-(difluoromethoxy)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 118105653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).