tert-butyl 4-[5-chloro-2-(2-cyanoanilino)pyrimidin-4-yl]piperazine-1-carboxylate

C20H23ClN6O2 — CID 129011305

IUPACtert-butyl 4-[5-chloro-2-(2-cyanoanilino)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(Nc3ccccc3C#N)ncc2Cl)CC1
InChIInChI=1S/C20H23ClN6O2/c1-20(2,3)29-19(28)27-10-8-26(9-11-27)17-15(21)13-23-18(25-17)24-16-7-5-4-6-14(16)12-22/h4-7,13H,8-11H2,1-3H3,(H,23,24,25)
InChIKeySKMRCKSLFYGMEL-UHFFFAOYSA-N
MW414.90 g/mol
LogP3.80
Rot. Bonds3

About tert-butyl 4-[5-chloro-2-(2-cyanoanilino)pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[5-chloro-2-(2-cyanoanilino)pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 129011305) has the molecular formula C20H23ClN6O2 and a molecular weight of 414.90 g/mol. Its IUPAC name is tert-butyl 4-[5-chloro-2-(2-cyanoanilino)pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-chloro-2-(2-cyanoanilino)pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID129011305
Molecular FormulaC20H23ClN6O2
Molecular Weight414.90 g/mol
Exact Mass414.16
IUPAC Nametert-butyl 4-[5-chloro-2-(2-cyanoanilino)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(Nc3ccccc3C#N)ncc2Cl)CC1
InChIInChI=1S/C20H23ClN6O2/c1-20(2,3)29-19(28)27-10-8-26(9-11-27)17-15(21)13-23-18(25-17)24-16-7-5-4-6-14(16)12-22/h4-7,13H,8-11H2,1-3H3,(H,23,24,25)
InChIKeySKMRCKSLFYGMEL-UHFFFAOYSA-N
XLogP3.80
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.90
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[5-chloro-2-(2-cyanoanilino)pyrimidin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

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tert-butyl 4-(3-chloro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
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tert-butyl 4-[2-[(8-anilino-9-cyclohexylpurin-2-yl)amino]phenyl]piperazine-1-carboxylate
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tert-butyl 4-(2-cyanophenyl)sulfonylpiperidine-1-carboxylate
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tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate
CID 155458493
tert-butyl 4-(5-methoxycarbonyl-3-phenyl-2-pyridinyl)piperazine-1-carboxylate
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tert-butyl 4-(5-cyano-6-methylsulfanyl-2-phenylpyrimidin-4-yl)piperazine-1-carboxylate
CID 139881696
tert-butyl 4-[4-[[6-cyano-8-(2,3-dihydro-1H-inden-1-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 155572174
tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-chloro-2-(2-cyanoanilino)pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-chloro-2-(2-cyanoanilino)pyrimidin-4-yl]piperazine-1-carboxylate (CID 129011305) is tert-butyl 4-[5-chloro-2-(2-cyanoanilino)pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-chloro-2-(2-cyanoanilino)pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-chloro-2-(2-cyanoanilino)pyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(Nc3ccccc3C#N)ncc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[5-chloro-2-(2-cyanoanilino)pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is SKMRCKSLFYGMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O2/c1-20(2,3)29-19(28)27-10-8-26(9-11-27)17-15(21)13-23-18(25-17)24-16-7-5-4-6-14(16)12-22/h4-7,13H,8-11H2,1-3H3,(H,23,24,25).
What are the key properties of tert-butyl 4-[5-chloro-2-(2-cyanoanilino)pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-chloro-2-(2-cyanoanilino)pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 414.90 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-chloro-2-(2-cyanoanilino)pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 129011305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).