2-(6-aminohexylamino)-4-(ethylsulfanylmethyl)-1H-pyrimidin-6-one

C13H24N4OS — CID 136925294

IUPAC2-(6-aminohexylamino)-4-(ethylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCCSCc1cc(=O)[nH]c(NCCCCCCN)n1
InChIInChI=1S/C13H24N4OS/c1-2-19-10-11-9-12(18)17-13(16-11)15-8-6-4-3-5-7-14/h9H,2-8,10,14H2,1H3,(H2,15,16,17,18)
InChIKeyRZUGDEUGBRFJDY-UHFFFAOYSA-N
MW284.43 g/mol
LogP1.95
Rot. Bonds10

About 2-(6-aminohexylamino)-4-(ethylsulfanylmethyl)-1H-pyrimidin-6-one

2-(6-aminohexylamino)-4-(ethylsulfanylmethyl)-1H-pyrimidin-6-one (PubChem CID 136925294) has the molecular formula C13H24N4OS and a molecular weight of 284.43 g/mol. Its IUPAC name is 2-(6-aminohexylamino)-4-(ethylsulfanylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(6-aminohexylamino)-4-(ethylsulfanylmethyl)-1H-pyrimidin-6-one
PubChem CID136925294
Molecular FormulaC13H24N4OS
Molecular Weight284.43 g/mol
Exact Mass284.17
IUPAC Name2-(6-aminohexylamino)-4-(ethylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCCSCc1cc(=O)[nH]c(NCCCCCCN)n1
InChIInChI=1S/C13H24N4OS/c1-2-19-10-11-9-12(18)17-13(16-11)15-8-6-4-3-5-7-14/h9H,2-8,10,14H2,1H3,(H2,15,16,17,18)
InChIKeyRZUGDEUGBRFJDY-UHFFFAOYSA-N
XLogP1.95
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(6-aminohexylamino)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136925187
2-(6-aminohexylamino)-4-phenyl-1H-pyrimidin-6-one
CID 136925145
2-[3-(diethylamino)propylamino]-4-ethyl-1H-pyrimidin-6-one
CID 136779917
2-(3-butoxypropylamino)-4-ethyl-1H-pyrimidin-6-one
CID 136779616
4-(5-aminopentylamino)-2-cyclopropyl-1H-pyrimidin-6-one
CID 136689846
4-(ethylsulfanylmethyl)-2-piperazin-1-yl-1H-pyrimidin-6-one
CID 136925290
4-(ethylsulfanylmethyl)-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
CID 136686635
2-(5-hydroxypentylamino)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136780006
2-(butylamino)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136779799
ethyl 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate
CID 136686636
2-(2-hydroxyethylamino)-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 135631209
8-(5-aminopentylamino)-1,3-dimethyl-7H-purine-2,6-dione
CID 107323631

Frequently Asked Questions

What is the IUPAC name of 2-(6-aminohexylamino)-4-(ethylsulfanylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(6-aminohexylamino)-4-(ethylsulfanylmethyl)-1H-pyrimidin-6-one (CID 136925294) is 2-(6-aminohexylamino)-4-(ethylsulfanylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(6-aminohexylamino)-4-(ethylsulfanylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(6-aminohexylamino)-4-(ethylsulfanylmethyl)-1H-pyrimidin-6-one is CCSCc1cc(=O)[nH]c(NCCCCCCN)n1.
What is the InChIKey of 2-(6-aminohexylamino)-4-(ethylsulfanylmethyl)-1H-pyrimidin-6-one?
The InChIKey is RZUGDEUGBRFJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4OS/c1-2-19-10-11-9-12(18)17-13(16-11)15-8-6-4-3-5-7-14/h9H,2-8,10,14H2,1H3,(H2,15,16,17,18).
What are the key properties of 2-(6-aminohexylamino)-4-(ethylsulfanylmethyl)-1H-pyrimidin-6-one?
2-(6-aminohexylamino)-4-(ethylsulfanylmethyl)-1H-pyrimidin-6-one has a molecular weight of 284.43 g/mol, XLogP of 1.95, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-aminohexylamino)-4-(ethylsulfanylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136925294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).