2-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-N-ethylpyrimidine-2,4-diamine

C11H18N4O2S — CID 95138074

IUPAC2-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-N-ethylpyrimidine-2,4-diamine
SMILESCCNc1ccnc(NC[C@@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C11H18N4O2S/c1-2-12-10-3-5-13-11(15-10)14-7-9-4-6-18(16,17)8-9/h3,5,9H,2,4,6-8H2,1H3,(H2,12,13,14,15)/t9-/m0/s1
InChIKeyYGLKUFCDGWLWPX-VIFPVBQESA-N
MW270.36 g/mol
LogP0.75
Rot. Bonds5

About 2-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-N-ethylpyrimidine-2,4-diamine

2-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-N-ethylpyrimidine-2,4-diamine (PubChem CID 95138074) has the molecular formula C11H18N4O2S and a molecular weight of 270.36 g/mol. Its IUPAC name is 2-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-N-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-N-ethylpyrimidine-2,4-diamine
PubChem CID95138074
Molecular FormulaC11H18N4O2S
Molecular Weight270.36 g/mol
Exact Mass270.12
IUPAC Name2-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-N-ethylpyrimidine-2,4-diamine
SMILESCCNc1ccnc(NC[C@@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C11H18N4O2S/c1-2-12-10-3-5-13-11(15-10)14-7-9-4-6-18(16,17)8-9/h3,5,9H,2,4,6-8H2,1H3,(H2,12,13,14,15)/t9-/m0/s1
InChIKeyYGLKUFCDGWLWPX-VIFPVBQESA-N
XLogP0.75
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine
CID 80822566
N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyrimidin-4-amine
CID 80907896
4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-ethylpyrimidine-2,4-diamine
CID 81046330
1-[(3R)-3-[[[4-(ethylamino)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-methylpropan-1-one
CID 95120094
3-[[[2-(ethylamino)pyrimidin-4-yl]amino]methyl]cyclobutan-1-ol
CID 80856561
2-N-[(1,1-dioxothiolan-3-yl)methyl]-6-ethoxy-1,3,5-triazine-2,4-diamine
CID 80822880
N-[(1,1-dioxothiolan-3-yl)methyl]-5,6-diethyl-1,2,4-triazin-3-amine
CID 105362481
4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-N-ethyl-2,5-dimethylpyrimidine-4,6-diamine
CID 80822882
N-[(1,1-dioxothiolan-3-yl)methyl]-5,6-dimethylpyrazin-2-amine
CID 114475447
3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylpyridin-2-amine
CID 106875559
4-N-(1,1-dioxothiolan-3-yl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886873
N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinyl-6-methylpyrimidin-4-amine
CID 80908878

Frequently Asked Questions

What is the IUPAC name of 2-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-N-ethylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-N-ethylpyrimidine-2,4-diamine (CID 95138074) is 2-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-N-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-N-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-N-ethylpyrimidine-2,4-diamine is CCNc1ccnc(NC[C@@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-N-ethylpyrimidine-2,4-diamine?
The InChIKey is YGLKUFCDGWLWPX-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18N4O2S/c1-2-12-10-3-5-13-11(15-10)14-7-9-4-6-18(16,17)8-9/h3,5,9H,2,4,6-8H2,1H3,(H2,12,13,14,15)/t9-/m0/s1.
What are the key properties of 2-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-N-ethylpyrimidine-2,4-diamine?
2-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-N-ethylpyrimidine-2,4-diamine has a molecular weight of 270.36 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-N-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 95138074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).