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N-[1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide

C9H14ClFN4O2S — CID 79076615

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide
SMILESCC(C)(CNc1nc(Cl)ncc1F)NS(C)(=O)=O
InChIInChI=1S/C9H14ClFN4O2S/c1-9(2,15-18(3,16)17)5-13-7-6(11)4-12-8(10)14-7/h4,15H,5H2,1-3H3,(H,12,13,14)
InChIKeyCCLCQPKBSJDWSB-UHFFFAOYSA-N
MW296.76 g/mol
LogP1.01
Rot. Bonds5

About N-[1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide

N-[1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide (PubChem CID 79076615) has the molecular formula C9H14ClFN4O2S and a molecular weight of 296.76 g/mol. Its IUPAC name is N-[1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide
PubChem CID79076615
Molecular FormulaC9H14ClFN4O2S
Molecular Weight296.76 g/mol
Exact Mass296.05
IUPAC NameN-[1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide
SMILESCC(C)(CNc1nc(Cl)ncc1F)NS(C)(=O)=O
InChIInChI=1S/C9H14ClFN4O2S/c1-9(2,15-18(3,16)17)5-13-7-6(11)4-12-8(10)14-7/h4,15H,5H2,1-3H3,(H,12,13,14)
InChIKeyCCLCQPKBSJDWSB-UHFFFAOYSA-N
XLogP1.01
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide?
The IUPAC name of N-[1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide (CID 79076615) is N-[1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide?
The canonical SMILES for N-[1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide is CC(C)(CNc1nc(Cl)ncc1F)NS(C)(=O)=O.
What is the InChIKey of N-[1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide?
The InChIKey is CCLCQPKBSJDWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClFN4O2S/c1-9(2,15-18(3,16)17)5-13-7-6(11)4-12-8(10)14-7/h4,15H,5H2,1-3H3,(H,12,13,14).
What are the key properties of N-[1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide?
N-[1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide has a molecular weight of 296.76 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide is sourced from PubChem (CID 79076615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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