2-cyclopropyl-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one

C12H19N3O2S — CID 136730538

IUPAC2-cyclopropyl-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one
SMILESO=c1cc(NCCSCCCO)nc(C2CC2)[nH]1
InChIInChI=1S/C12H19N3O2S/c16-5-1-6-18-7-4-13-10-8-11(17)15-12(14-10)9-2-3-9/h8-9,16H,1-7H2,(H2,13,14,15,17)
InChIKeyOLBUFKNGKWOGRF-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.17
Rot. Bonds8

About 2-cyclopropyl-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one

2-cyclopropyl-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136730538) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-cyclopropyl-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopropyl-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one
PubChem CID136730538
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-cyclopropyl-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one
SMILESO=c1cc(NCCSCCCO)nc(C2CC2)[nH]1
InChIInChI=1S/C12H19N3O2S/c16-5-1-6-18-7-4-13-10-8-11(17)15-12(14-10)9-2-3-9/h8-9,16H,1-7H2,(H2,13,14,15,17)
InChIKeyOLBUFKNGKWOGRF-UHFFFAOYSA-N
XLogP1.17
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.17
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-cyclopropyl-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107771078
2-cyclopropyl-4-(2-hydroxyethylsulfanyl)-1H-pyrimidin-6-one
CID 114578904
2-cyclopropyl-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one
CID 114578914
2-cyclopropyl-4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 114578924
2-cyclopropyl-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one
CID 114578934
2-cyclopropyl-4-(1-hydroxypropan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 114578970
2-cyclopropyl-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one
CID 136723620
2-cyclopropyl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726594
2-ethyl-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136730531
4-[2-(3-hydroxypropylsulfanyl)ethylamino]-2-methyl-1H-pyrimidin-6-one
CID 136730535
4-[(1-methylsulfanylcyclopropyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136762576
2-ethyl-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one
CID 136762582

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclopropyl-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one (CID 136730538) is 2-cyclopropyl-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclopropyl-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclopropyl-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one is O=c1cc(NCCSCCCO)nc(C2CC2)[nH]1.
What is the InChIKey of 2-cyclopropyl-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is OLBUFKNGKWOGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c16-5-1-6-18-7-4-13-10-8-11(17)15-12(14-10)9-2-3-9/h8-9,16H,1-7H2,(H2,13,14,15,17).
What are the key properties of 2-cyclopropyl-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
2-cyclopropyl-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 269.37 g/mol, XLogP of 1.17, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136730538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).