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

C15H25ClN4O3 — CID 46915219

IUPACtert-butyl N-[[2-chloro-5-(methoxymethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate
SMILESCOCc1cnc(Cl)nc1N(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H25ClN4O3/c1-10(2)8-20(19-14(21)23-15(3,4)5)12-11(9-22-6)7-17-13(16)18-12/h7,10H,8-9H2,1-6H3,(H,19,21)
InChIKeySFNIZXSKQVWJGT-UHFFFAOYSA-N
MW344.84 g/mol
LogP3.18
Rot. Bonds6

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

tert-butyl N-[[2-chloro-5-(methoxymethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate (PubChem CID 46915219) has the molecular formula C15H25ClN4O3 and a molecular weight of 344.84 g/mol. Its IUPAC name is tert-butyl N-[[2-chloro-5-(methoxymethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-chloro-5-(methoxymethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate
PubChem CID46915219
Molecular FormulaC15H25ClN4O3
Molecular Weight344.84 g/mol
Exact Mass344.16
IUPAC Nametert-butyl N-[[2-chloro-5-(methoxymethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate
SMILESCOCc1cnc(Cl)nc1N(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H25ClN4O3/c1-10(2)8-20(19-14(21)23-15(3,4)5)12-11(9-22-6)7-17-13(16)18-12/h7,10H,8-9H2,1-6H3,(H,19,21)
InChIKeySFNIZXSKQVWJGT-UHFFFAOYSA-N
XLogP3.18
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(methoxymethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate?
The IUPAC name of tert-butyl N-[[2-chloro-5-(methoxymethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate (CID 46915219) is tert-butyl N-[[2-chloro-5-(methoxymethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[[2-chloro-5-(methoxymethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate?
The canonical SMILES for tert-butyl N-[[2-chloro-5-(methoxymethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate is COCc1cnc(Cl)nc1N(CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-chloro-5-(methoxymethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate?
The InChIKey is SFNIZXSKQVWJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN4O3/c1-10(2)8-20(19-14(21)23-15(3,4)5)12-11(9-22-6)7-17-13(16)18-12/h7,10H,8-9H2,1-6H3,(H,19,21).
What are the key properties of tert-butyl N-[[2-chloro-5-(methoxymethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate?
tert-butyl N-[[2-chloro-5-(methoxymethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate has a molecular weight of 344.84 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-chloro-5-(methoxymethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate is sourced from PubChem (CID 46915219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).