5-chloro-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one

C9H10ClN3OS — CID 136842329

IUPAC5-chloro-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
SMILESC#CCSCCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H10ClN3OS/c1-2-4-15-5-3-11-8-7(10)9(14)13-6-12-8/h1,6H,3-5H2,(H2,11,12,13,14)
InChIKeyHTRMKFGYYHBCHZ-UHFFFAOYSA-N
MW243.72 g/mol
LogP1.20
Rot. Bonds5

About 5-chloro-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one

5-chloro-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one (PubChem CID 136842329) has the molecular formula C9H10ClN3OS and a molecular weight of 243.72 g/mol. Its IUPAC name is 5-chloro-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
PubChem CID136842329
Molecular FormulaC9H10ClN3OS
Molecular Weight243.72 g/mol
Exact Mass243.02
IUPAC Name5-chloro-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
SMILESC#CCSCCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H10ClN3OS/c1-2-4-15-5-3-11-8-7(10)9(14)13-6-12-8/h1,6H,3-5H2,(H2,11,12,13,14)
InChIKeyHTRMKFGYYHBCHZ-UHFFFAOYSA-N
XLogP1.20
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.72
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one (CID 136842329) is 5-chloro-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one is C#CCSCCNc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one?
The InChIKey is HTRMKFGYYHBCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3OS/c1-2-4-15-5-3-11-8-7(10)9(14)13-6-12-8/h1,6H,3-5H2,(H2,11,12,13,14).
What are the key properties of 5-chloro-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one?
5-chloro-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one has a molecular weight of 243.72 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136842329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).