N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

C12H17FN4O3S — CID 95124918

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESO=S1(=O)CC[C@H](Nc2ncc(F)c(N3CCOCC3)n2)C1
InChIInChI=1S/C12H17FN4O3S/c13-10-7-14-12(15-9-1-6-21(18,19)8-9)16-11(10)17-2-4-20-5-3-17/h7,9H,1-6,8H2,(H,14,15,16)/t9-/m0/s1
InChIKeyLRIXPLRLUHWJQC-VIFPVBQESA-N
MW316.36 g/mol
LogP0.05
Rot. Bonds3

About N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 95124918) has the molecular formula C12H17FN4O3S and a molecular weight of 316.36 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID95124918
Molecular FormulaC12H17FN4O3S
Molecular Weight316.36 g/mol
Exact Mass316.10
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESO=S1(=O)CC[C@H](Nc2ncc(F)c(N3CCOCC3)n2)C1
InChIInChI=1S/C12H17FN4O3S/c13-10-7-14-12(15-9-1-6-21(18,19)8-9)16-11(10)17-2-4-20-5-3-17/h7,9H,1-6,8H2,(H,14,15,16)/t9-/m0/s1
InChIKeyLRIXPLRLUHWJQC-VIFPVBQESA-N
XLogP0.05
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine with MolForge

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Related Compounds

5-(Tert-butylsulfonyl)-2-morpholinopyrimidin-4-amine
CID 2778665
5-(Isopropylsulfonyl)-2-morpholinopyrimidin-4-amine
CID 2819754
N-(1,1-dioxidotetrahydro-3-thienyl)-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
CID 50958997
N-{2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethyl}-N-methylmethanesulfonamide
CID 50962616
2-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine
CID 164640661
4-N-[(4-ethylsulfonylmorpholin-2-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 141126380
5-fluoro-N-[(4-methylsulfonylmorpholin-2-yl)methyl]-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 50957459
N-[2-(ethylsulfonyl)ethyl]-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 50972018
2-chloro-N-(1,1-dioxothian-3-yl)-5-fluoropyrimidin-4-amine
CID 79076718
2-chloro-N-(1,1-dioxothian-4-yl)-5-fluoropyrimidin-4-amine
CID 79080718
2-chloro-N-(1,1-dioxothiolan-3-yl)-5-fluoropyrimidin-4-amine
CID 79080976
5-fluoro-4-(3-methylmorpholin-4-yl)-N-propylpyrimidin-2-amine
CID 80781762

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (CID 95124918) is N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is O=S1(=O)CC[C@H](Nc2ncc(F)c(N3CCOCC3)n2)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is LRIXPLRLUHWJQC-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17FN4O3S/c13-10-7-14-12(15-9-1-6-21(18,19)8-9)16-11(10)17-2-4-20-5-3-17/h7,9H,1-6,8H2,(H,14,15,16)/t9-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 316.36 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 95124918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).