4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyrimidin-6-one

C9H13N3O3S — CID 136956953

IUPAC4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyrimidin-6-one
SMILESO=c1cc(NCC2CCCS2(=O)=O)nc[nH]1
InChIInChI=1S/C9H13N3O3S/c13-9-4-8(11-6-12-9)10-5-7-2-1-3-16(7,14)15/h4,6-7H,1-3,5H2,(H2,10,11,12,13)
InChIKeyBVTBNQKFOBSEBU-UHFFFAOYSA-N
MW243.29 g/mol
LogP-0.24
Rot. Bonds3

About 4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyrimidin-6-one

4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136956953) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyrimidin-6-one
PubChem CID136956953
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyrimidin-6-one
SMILESO=c1cc(NCC2CCCS2(=O)=O)nc[nH]1
InChIInChI=1S/C9H13N3O3S/c13-9-4-8(11-6-12-9)10-5-7-2-1-3-16(7,14)15/h4,6-7H,1-3,5H2,(H2,10,11,12,13)
InChIKeyBVTBNQKFOBSEBU-UHFFFAOYSA-N
XLogP-0.24
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1,1-dioxothiolan-2-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one
CID 136976507
N-[(1,1-dioxothiolan-2-yl)methyl]-6-hydrazinylpyrimidin-4-amine
CID 81047067
4-(thian-4-ylmethylamino)-1H-pyrimidin-6-one
CID 136977220
4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136956156
N-[(1,1-dioxothiolan-2-yl)methyl]pyridin-2-amine
CID 81040808
4-(thian-2-ylmethylamino)-1H-pyrimidin-6-one
CID 136976470
N-[(1,1-dioxothiolan-2-yl)methyl]-6-piperidin-1-ylpyrimidin-4-amine
CID 127494212
4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-2,4,6-triamine
CID 81046481
4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 81047206
6-chloro-2-cyclopropyl-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidin-4-amine
CID 81040901
4-[(1-methylcyclopentyl)methylamino]-1H-pyrimidin-6-one
CID 136956636
4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-ethylpyrimidine-2,4-diamine
CID 81046330

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyrimidin-6-one (CID 136956953) is 4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyrimidin-6-one is O=c1cc(NCC2CCCS2(=O)=O)nc[nH]1.
What is the InChIKey of 4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is BVTBNQKFOBSEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c13-9-4-8(11-6-12-9)10-5-7-2-1-3-16(7,14)15/h4,6-7H,1-3,5H2,(H2,10,11,12,13).
What are the key properties of 4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyrimidin-6-one?
4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 243.29 g/mol, XLogP of -0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136956953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).