5-chloro-4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one

C9H10ClN3O — CID 136880845

IUPAC5-chloro-4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one
SMILESC#CC(CC)Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H10ClN3O/c1-3-6(4-2)13-8-7(10)9(14)12-5-11-8/h1,5-6H,4H2,2H3,(H2,11,12,13,14)
InChIKeySTTYHQRYUMIFCX-UHFFFAOYSA-N
MW211.65 g/mol
LogP1.25
Rot. Bonds3

About 5-chloro-4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one

5-chloro-4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one (PubChem CID 136880845) has the molecular formula C9H10ClN3O and a molecular weight of 211.65 g/mol. Its IUPAC name is 5-chloro-4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one
PubChem CID136880845
Molecular FormulaC9H10ClN3O
Molecular Weight211.65 g/mol
Exact Mass211.05
IUPAC Name5-chloro-4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one
SMILESC#CC(CC)Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H10ClN3O/c1-3-6(4-2)13-8-7(10)9(14)12-5-11-8/h1,5-6H,4H2,2H3,(H2,11,12,13,14)
InChIKeySTTYHQRYUMIFCX-UHFFFAOYSA-N
XLogP1.25
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one (CID 136880845) is 5-chloro-4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one is C#CC(CC)Nc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one?
The InChIKey is STTYHQRYUMIFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O/c1-3-6(4-2)13-8-7(10)9(14)12-5-11-8/h1,5-6H,4H2,2H3,(H2,11,12,13,14).
What are the key properties of 5-chloro-4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one?
5-chloro-4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one has a molecular weight of 211.65 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136880845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).