tert-butyl N-[cyclohexyl-[2-methylsulfanyl-5-(2-oxoethyl)pyrimidin-4-yl]amino]carbamate

C18H28N4O3S — CID 143260392

IUPACtert-butyl N-[cyclohexyl-[2-methylsulfanyl-5-(2-oxoethyl)pyrimidin-4-yl]amino]carbamate
SMILESCSc1ncc(CC=O)c(N(NC(=O)OC(C)(C)C)C2CCCCC2)n1
InChIInChI=1S/C18H28N4O3S/c1-18(2,3)25-17(24)21-22(14-8-6-5-7-9-14)15-13(10-11-23)12-19-16(20-15)26-4/h11-12,14H,5-10H2,1-4H3,(H,21,24)
InChIKeyWJBSUEKLXHGXHY-UHFFFAOYSA-N
MW380.51 g/mol
LogP3.52
Rot. Bonds6

About tert-butyl N-[cyclohexyl-[2-methylsulfanyl-5-(2-oxoethyl)pyrimidin-4-yl]amino]carbamate

tert-butyl N-[cyclohexyl-[2-methylsulfanyl-5-(2-oxoethyl)pyrimidin-4-yl]amino]carbamate (PubChem CID 143260392) has the molecular formula C18H28N4O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is tert-butyl N-[cyclohexyl-[2-methylsulfanyl-5-(2-oxoethyl)pyrimidin-4-yl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[cyclohexyl-[2-methylsulfanyl-5-(2-oxoethyl)pyrimidin-4-yl]amino]carbamate
PubChem CID143260392
Molecular FormulaC18H28N4O3S
Molecular Weight380.51 g/mol
Exact Mass380.19
IUPAC Nametert-butyl N-[cyclohexyl-[2-methylsulfanyl-5-(2-oxoethyl)pyrimidin-4-yl]amino]carbamate
SMILESCSc1ncc(CC=O)c(N(NC(=O)OC(C)(C)C)C2CCCCC2)n1
InChIInChI=1S/C18H28N4O3S/c1-18(2,3)25-17(24)21-22(14-8-6-5-7-9-14)15-13(10-11-23)12-19-16(20-15)26-4/h11-12,14H,5-10H2,1-4H3,(H,21,24)
InChIKeyWJBSUEKLXHGXHY-UHFFFAOYSA-N
XLogP3.52
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[cyclohexyl-[2-methylsulfanyl-5-(2-oxoethyl)pyrimidin-4-yl]amino]carbamate?
The IUPAC name of tert-butyl N-[cyclohexyl-[2-methylsulfanyl-5-(2-oxoethyl)pyrimidin-4-yl]amino]carbamate (CID 143260392) is tert-butyl N-[cyclohexyl-[2-methylsulfanyl-5-(2-oxoethyl)pyrimidin-4-yl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[cyclohexyl-[2-methylsulfanyl-5-(2-oxoethyl)pyrimidin-4-yl]amino]carbamate?
The canonical SMILES for tert-butyl N-[cyclohexyl-[2-methylsulfanyl-5-(2-oxoethyl)pyrimidin-4-yl]amino]carbamate is CSc1ncc(CC=O)c(N(NC(=O)OC(C)(C)C)C2CCCCC2)n1.
What is the InChIKey of tert-butyl N-[cyclohexyl-[2-methylsulfanyl-5-(2-oxoethyl)pyrimidin-4-yl]amino]carbamate?
The InChIKey is WJBSUEKLXHGXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3S/c1-18(2,3)25-17(24)21-22(14-8-6-5-7-9-14)15-13(10-11-23)12-19-16(20-15)26-4/h11-12,14H,5-10H2,1-4H3,(H,21,24).
What are the key properties of tert-butyl N-[cyclohexyl-[2-methylsulfanyl-5-(2-oxoethyl)pyrimidin-4-yl]amino]carbamate?
tert-butyl N-[cyclohexyl-[2-methylsulfanyl-5-(2-oxoethyl)pyrimidin-4-yl]amino]carbamate has a molecular weight of 380.51 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[cyclohexyl-[2-methylsulfanyl-5-(2-oxoethyl)pyrimidin-4-yl]amino]carbamate is sourced from PubChem (CID 143260392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).