tert-butyl N-[3-[1-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)ethylamino]-2,2-difluoropropyl]carbamate

C16H26F2N4O3 — CID 136952741

IUPACtert-butyl N-[3-[1-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)ethylamino]-2,2-difluoropropyl]carbamate
SMILESCc1nc(C)c(C(C)NCC(F)(F)CNC(=O)OC(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C16H26F2N4O3/c1-9(12-10(2)21-11(3)22-13(12)23)19-7-16(17,18)8-20-14(24)25-15(4,5)6/h9,19H,7-8H2,1-6H3,(H,20,24)(H,21,22,23)
InChIKeyQTHGTBNYAWKBGA-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.20
Rot. Bonds6

About tert-butyl N-[3-[1-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)ethylamino]-2,2-difluoropropyl]carbamate

tert-butyl N-[3-[1-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)ethylamino]-2,2-difluoropropyl]carbamate (PubChem CID 136952741) has the molecular formula C16H26F2N4O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is tert-butyl N-[3-[1-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)ethylamino]-2,2-difluoropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)ethylamino]-2,2-difluoropropyl]carbamate
PubChem CID136952741
Molecular FormulaC16H26F2N4O3
Molecular Weight360.41 g/mol
Exact Mass360.20
IUPAC Nametert-butyl N-[3-[1-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)ethylamino]-2,2-difluoropropyl]carbamate
SMILESCc1nc(C)c(C(C)NCC(F)(F)CNC(=O)OC(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C16H26F2N4O3/c1-9(12-10(2)21-11(3)22-13(12)23)19-7-16(17,18)8-20-14(24)25-15(4,5)6/h9,19H,7-8H2,1-6H3,(H,20,24)(H,21,22,23)
InChIKeyQTHGTBNYAWKBGA-UHFFFAOYSA-N
XLogP2.20
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[3-[1-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)ethylamino]-2,2-difluoropropyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)ethylamino]-2,2-difluoropropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[1-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)ethylamino]-2,2-difluoropropyl]carbamate (CID 136952741) is tert-butyl N-[3-[1-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)ethylamino]-2,2-difluoropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[1-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)ethylamino]-2,2-difluoropropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[1-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)ethylamino]-2,2-difluoropropyl]carbamate is Cc1nc(C)c(C(C)NCC(F)(F)CNC(=O)OC(C)(C)C)c(=O)[nH]1.
What is the InChIKey of tert-butyl N-[3-[1-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)ethylamino]-2,2-difluoropropyl]carbamate?
The InChIKey is QTHGTBNYAWKBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F2N4O3/c1-9(12-10(2)21-11(3)22-13(12)23)19-7-16(17,18)8-20-14(24)25-15(4,5)6/h9,19H,7-8H2,1-6H3,(H,20,24)(H,21,22,23).
What are the key properties of tert-butyl N-[3-[1-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)ethylamino]-2,2-difluoropropyl]carbamate?
tert-butyl N-[3-[1-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)ethylamino]-2,2-difluoropropyl]carbamate has a molecular weight of 360.41 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)ethylamino]-2,2-difluoropropyl]carbamate is sourced from PubChem (CID 136952741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).