5-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-N-ethylpyrimidin-2-amine

C12H20N4O2S — CID 77085463

IUPAC5-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-N-ethylpyrimidin-2-amine
SMILESCCNc1ncc(CN(C)C2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C12H20N4O2S/c1-3-13-12-14-6-10(7-15-12)8-16(2)11-4-5-19(17,18)9-11/h6-7,11H,3-5,8-9H2,1-2H3,(H,13,14,15)
InChIKeyPRPYBQYRVSNKQK-UHFFFAOYSA-N
MW284.39 g/mol
LogP0.53
Rot. Bonds5

About 5-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-N-ethylpyrimidin-2-amine

5-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-N-ethylpyrimidin-2-amine (PubChem CID 77085463) has the molecular formula C12H20N4O2S and a molecular weight of 284.39 g/mol. Its IUPAC name is 5-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-N-ethylpyrimidin-2-amine.

Molecular Properties

Compound Name5-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-N-ethylpyrimidin-2-amine
PubChem CID77085463
Molecular FormulaC12H20N4O2S
Molecular Weight284.39 g/mol
Exact Mass284.13
IUPAC Name5-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-N-ethylpyrimidin-2-amine
SMILESCCNc1ncc(CN(C)C2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C12H20N4O2S/c1-3-13-12-14-6-10(7-15-12)8-16(2)11-4-5-19(17,18)9-11/h6-7,11H,3-5,8-9H2,1-2H3,(H,13,14,15)
InChIKeyPRPYBQYRVSNKQK-UHFFFAOYSA-N
XLogP0.53
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-5-carboxamide
CID 109255397
N-(1,1-dioxothiolan-3-yl)-5-(ethylamino)-N-methylpyridine-2-carboxamide
CID 104640345
4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzonitrile
CID 43410411
(3S)-N-methyl-1,1-dioxo-N-(1,3-thiazol-2-ylmethyl)thiolan-3-amine
CID 99939311
N-methyl-N-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine
CID 84593085
N-methyl-1,1-dioxo-N-(quinolin-6-ylmethyl)thiolan-3-amine
CID 46981762
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide
CID 109259257
N-(1,1-dioxothiolan-3-yl)-N-methyl-5-(methylaminomethyl)pyridin-2-amine
CID 62284182
N-[[5-(ethylaminomethyl)-2-methylthiophen-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 80727798
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(ethylamino)pyrimidine-5-sulfonamide
CID 62145464
5-chloro-4-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 80784884
N-methyl-1,1-dioxo-N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]thiolan-3-amine
CID 62427604

Frequently Asked Questions

What is the IUPAC name of 5-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-N-ethylpyrimidin-2-amine?
The IUPAC name of 5-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-N-ethylpyrimidin-2-amine (CID 77085463) is 5-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-N-ethylpyrimidin-2-amine.
What is the SMILES notation for 5-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-N-ethylpyrimidin-2-amine?
The canonical SMILES for 5-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-N-ethylpyrimidin-2-amine is CCNc1ncc(CN(C)C2CCS(=O)(=O)C2)cn1.
What is the InChIKey of 5-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-N-ethylpyrimidin-2-amine?
The InChIKey is PRPYBQYRVSNKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-3-13-12-14-6-10(7-15-12)8-16(2)11-4-5-19(17,18)9-11/h6-7,11H,3-5,8-9H2,1-2H3,(H,13,14,15).
What are the key properties of 5-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-N-ethylpyrimidin-2-amine?
5-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-N-ethylpyrimidin-2-amine has a molecular weight of 284.39 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-N-ethylpyrimidin-2-amine is sourced from PubChem (CID 77085463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).