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

C10H13N3OS — CID 136842325

IUPAC2-methyl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
SMILESC#CCSCCNc1cc(=O)[nH]c(C)n1
InChIInChI=1S/C10H13N3OS/c1-3-5-15-6-4-11-9-7-10(14)13-8(2)12-9/h1,7H,4-6H2,2H3,(H2,11,12,13,14)
InChIKeyMMWOAGQIHRHEKE-UHFFFAOYSA-N
MW223.30 g/mol
LogP0.86
Rot. Bonds5

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

2-methyl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one (PubChem CID 136842325) has the molecular formula C10H13N3OS and a molecular weight of 223.30 g/mol. Its IUPAC name is 2-methyl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
PubChem CID136842325
Molecular FormulaC10H13N3OS
Molecular Weight223.30 g/mol
Exact Mass223.08
IUPAC Name2-methyl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
SMILESC#CCSCCNc1cc(=O)[nH]c(C)n1
InChIInChI=1S/C10H13N3OS/c1-3-5-15-6-4-11-9-7-10(14)13-8(2)12-9/h1,7H,4-6H2,2H3,(H2,11,12,13,14)
InChIKeyMMWOAGQIHRHEKE-UHFFFAOYSA-N
XLogP0.86
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 50.86
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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Related Compounds

2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136842336
2-ethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136842346
2-cyano-1-methyl-1-[2-[(6-oxo-1H-pyrimidin-2-yl)methylsulfanyl]ethyl]guanidine
CID 20567649
2-Methyl-3,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-4-one
CID 136210026
2-Ethyl-3,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-4-one
CID 136471388
2-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 65134731
4-amino-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136234450
2-methyl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726598
2-ethyl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726600
2-methyl-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136842315
2-ethyl-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136842324
2-propan-2-yl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136842328

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one (CID 136842325) is 2-methyl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one is C#CCSCCNc1cc(=O)[nH]c(C)n1.
What is the InChIKey of 2-methyl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one?
The InChIKey is MMWOAGQIHRHEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3OS/c1-3-5-15-6-4-11-9-7-10(14)13-8(2)12-9/h1,7H,4-6H2,2H3,(H2,11,12,13,14).
What are the key properties of 2-methyl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one?
2-methyl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one has a molecular weight of 223.30 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136842325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).