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

C11H15N3OS — CID 136842335

IUPAC2-ethyl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
SMILESC#CCSCCNc1cc(=O)[nH]c(CC)n1
InChIInChI=1S/C11H15N3OS/c1-3-6-16-7-5-12-10-8-11(15)14-9(4-2)13-10/h1,8H,4-7H2,2H3,(H2,12,13,14,15)
InChIKeyRAXCGSYHSAUMFM-UHFFFAOYSA-N
MW237.33 g/mol
LogP1.11
Rot. Bonds6

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

2-ethyl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one (PubChem CID 136842335) has the molecular formula C11H15N3OS and a molecular weight of 237.33 g/mol. Its IUPAC name is 2-ethyl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethyl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
PubChem CID136842335
Molecular FormulaC11H15N3OS
Molecular Weight237.33 g/mol
Exact Mass237.09
IUPAC Name2-ethyl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
SMILESC#CCSCCNc1cc(=O)[nH]c(CC)n1
InChIInChI=1S/C11H15N3OS/c1-3-6-16-7-5-12-10-8-11(15)14-9(4-2)13-10/h1,8H,4-7H2,2H3,(H2,12,13,14,15)
InChIKeyRAXCGSYHSAUMFM-UHFFFAOYSA-N
XLogP1.11
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 51.11
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-propan-2-yl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136842339
2-ethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136842346
2-Ethyl-3,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-4-one
CID 136471388
2-(1-ethylsulfanylethyl)-1H-pyrimidin-6-one
CID 155160359
2-propan-2-yl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726591
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-ethyl-4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one
CID 136750490
2-propan-2-yl-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136823712
2-methyl-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136823713
2-ethyl-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136823718

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-ethyl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one (CID 136842335) is 2-ethyl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethyl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethyl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one is C#CCSCCNc1cc(=O)[nH]c(CC)n1.
What is the InChIKey of 2-ethyl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one?
The InChIKey is RAXCGSYHSAUMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS/c1-3-6-16-7-5-12-10-8-11(15)14-9(4-2)13-10/h1,8H,4-7H2,2H3,(H2,12,13,14,15).
What are the key properties of 2-ethyl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one?
2-ethyl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one has a molecular weight of 237.33 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136842335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).