tert-butyl N-[(2-chloro-5-methylpyrimidin-4-yl)-(2-methylpropyl)amino]carbamate

C14H23ClN4O2 — CID 46915524

IUPACtert-butyl N-[(2-chloro-5-methylpyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
SMILESCc1cnc(Cl)nc1N(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23ClN4O2/c1-9(2)8-19(18-13(20)21-14(4,5)6)11-10(3)7-16-12(15)17-11/h7,9H,8H2,1-6H3,(H,18,20)
InChIKeyBSUCGKOTAZXVIA-UHFFFAOYSA-N
MW314.82 g/mol
LogP3.34
Rot. Bonds4

About tert-butyl N-[(2-chloro-5-methylpyrimidin-4-yl)-(2-methylpropyl)amino]carbamate

tert-butyl N-[(2-chloro-5-methylpyrimidin-4-yl)-(2-methylpropyl)amino]carbamate (PubChem CID 46915524) has the molecular formula C14H23ClN4O2 and a molecular weight of 314.82 g/mol. Its IUPAC name is tert-butyl N-[(2-chloro-5-methylpyrimidin-4-yl)-(2-methylpropyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-chloro-5-methylpyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
PubChem CID46915524
Molecular FormulaC14H23ClN4O2
Molecular Weight314.82 g/mol
Exact Mass314.15
IUPAC Nametert-butyl N-[(2-chloro-5-methylpyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
SMILESCc1cnc(Cl)nc1N(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23ClN4O2/c1-9(2)8-19(18-13(20)21-14(4,5)6)11-10(3)7-16-12(15)17-11/h7,9H,8H2,1-6H3,(H,18,20)
InChIKeyBSUCGKOTAZXVIA-UHFFFAOYSA-N
XLogP3.34
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[(2-chloro-5-methylpyrimidin-4-yl)-(2-methylpropyl)amino]carbamate?
The IUPAC name of tert-butyl N-[(2-chloro-5-methylpyrimidin-4-yl)-(2-methylpropyl)amino]carbamate (CID 46915524) is tert-butyl N-[(2-chloro-5-methylpyrimidin-4-yl)-(2-methylpropyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[(2-chloro-5-methylpyrimidin-4-yl)-(2-methylpropyl)amino]carbamate?
The canonical SMILES for tert-butyl N-[(2-chloro-5-methylpyrimidin-4-yl)-(2-methylpropyl)amino]carbamate is Cc1cnc(Cl)nc1N(CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-chloro-5-methylpyrimidin-4-yl)-(2-methylpropyl)amino]carbamate?
The InChIKey is BSUCGKOTAZXVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN4O2/c1-9(2)8-19(18-13(20)21-14(4,5)6)11-10(3)7-16-12(15)17-11/h7,9H,8H2,1-6H3,(H,18,20).
What are the key properties of tert-butyl N-[(2-chloro-5-methylpyrimidin-4-yl)-(2-methylpropyl)amino]carbamate?
tert-butyl N-[(2-chloro-5-methylpyrimidin-4-yl)-(2-methylpropyl)amino]carbamate has a molecular weight of 314.82 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-chloro-5-methylpyrimidin-4-yl)-(2-methylpropyl)amino]carbamate is sourced from PubChem (CID 46915524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).