benzyl 4-[[[5-chloro-2,6-bis(methylsulfanyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

C20H25ClN4O2S2 — CID 23577287

IUPACbenzyl 4-[[[5-chloro-2,6-bis(methylsulfanyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCSc1nc(NCC2CCN(C(=O)OCc3ccccc3)CC2)c(Cl)c(SC)n1
InChIInChI=1S/C20H25ClN4O2S2/c1-28-18-16(21)17(23-19(24-18)29-2)22-12-14-8-10-25(11-9-14)20(26)27-13-15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3,(H,22,23,24)
InChIKeyUDZZMUFXRDGZBT-UHFFFAOYSA-N
MW453.03 g/mol
LogP5.03
Rot. Bonds7

About benzyl 4-[[[5-chloro-2,6-bis(methylsulfanyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

benzyl 4-[[[5-chloro-2,6-bis(methylsulfanyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 23577287) has the molecular formula C20H25ClN4O2S2 and a molecular weight of 453.03 g/mol. Its IUPAC name is benzyl 4-[[[5-chloro-2,6-bis(methylsulfanyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[[5-chloro-2,6-bis(methylsulfanyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID23577287
Molecular FormulaC20H25ClN4O2S2
Molecular Weight453.03 g/mol
Exact Mass452.11
IUPAC Namebenzyl 4-[[[5-chloro-2,6-bis(methylsulfanyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCSc1nc(NCC2CCN(C(=O)OCc3ccccc3)CC2)c(Cl)c(SC)n1
InChIInChI=1S/C20H25ClN4O2S2/c1-28-18-16(21)17(23-19(24-18)29-2)22-12-14-8-10-25(11-9-14)20(26)27-13-15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3,(H,22,23,24)
InChIKeyUDZZMUFXRDGZBT-UHFFFAOYSA-N
XLogP5.03
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.03
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl 4-[[[5-chloro-2,6-bis(methylsulfanyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

benzyl 4-[(4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 170459932
benzyl 4-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 66569243
benzyl 4-[[(6-chloropyridine-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 58933687
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
benzyl 3-hydroxy-4-[[(2,3,5,6-tetrachloro-4-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 23577274
benzyl 4-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 10132923
benzyl 3-[(7H-purin-6-ylamino)methyl]pyrrolidine-1-carboxylate
CID 23577264
benzyl 4-[(cyclohexylamino)methyl]piperidine-1-carboxylate
CID 170459943
benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid
CID 86749923
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-[(3-bromoanilino)methyl]piperidine-1-carboxylate
CID 170459934
benzyl 4-chloro-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 86613161

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[[5-chloro-2,6-bis(methylsulfanyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[[5-chloro-2,6-bis(methylsulfanyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (CID 23577287) is benzyl 4-[[[5-chloro-2,6-bis(methylsulfanyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[[5-chloro-2,6-bis(methylsulfanyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[[5-chloro-2,6-bis(methylsulfanyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is CSc1nc(NCC2CCN(C(=O)OCc3ccccc3)CC2)c(Cl)c(SC)n1.
What is the InChIKey of benzyl 4-[[[5-chloro-2,6-bis(methylsulfanyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is UDZZMUFXRDGZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2S2/c1-28-18-16(21)17(23-19(24-18)29-2)22-12-14-8-10-25(11-9-14)20(26)27-13-15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3,(H,22,23,24).
What are the key properties of benzyl 4-[[[5-chloro-2,6-bis(methylsulfanyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
benzyl 4-[[[5-chloro-2,6-bis(methylsulfanyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 453.03 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[[5-chloro-2,6-bis(methylsulfanyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 23577287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).