4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one

C9H10N4O3S — CID 136803553

IUPAC4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESCOc1c(NCc2csc(=O)[nH]2)nc[nH]c1=O
InChIInChI=1S/C9H10N4O3S/c1-16-6-7(11-4-12-8(6)14)10-2-5-3-17-9(15)13-5/h3-4H,2H2,1H3,(H,13,15)(H2,10,11,12,14)
InChIKeyGMSAIVMTGKPPIT-UHFFFAOYSA-N
MW254.27 g/mol
LogP0.14
Rot. Bonds4

About 4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one

4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 136803553) has the molecular formula C9H10N4O3S and a molecular weight of 254.27 g/mol. Its IUPAC name is 4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID136803553
Molecular FormulaC9H10N4O3S
Molecular Weight254.27 g/mol
Exact Mass254.05
IUPAC Name4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESCOc1c(NCc2csc(=O)[nH]2)nc[nH]c1=O
InChIInChI=1S/C9H10N4O3S/c1-16-6-7(11-4-12-8(6)14)10-2-5-3-17-9(15)13-5/h3-4H,2H2,1H3,(H,13,15)(H2,10,11,12,14)
InChIKeyGMSAIVMTGKPPIT-UHFFFAOYSA-N
XLogP0.14
TPSA99.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one (CID 136803553) is 4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one is COc1c(NCc2csc(=O)[nH]2)nc[nH]c1=O.
What is the InChIKey of 4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is GMSAIVMTGKPPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3S/c1-16-6-7(11-4-12-8(6)14)10-2-5-3-17-9(15)13-5/h3-4H,2H2,1H3,(H,13,15)(H2,10,11,12,14).
What are the key properties of 4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one?
4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 254.27 g/mol, XLogP of 0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 136803553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).