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

C10H12ClN3O — CID 136880856

IUPAC5-chloro-4-(hex-1-yn-3-ylamino)-1H-pyrimidin-6-one
SMILESC#CC(CCC)Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H12ClN3O/c1-3-5-7(4-2)14-9-8(11)10(15)13-6-12-9/h2,6-7H,3,5H2,1H3,(H2,12,13,14,15)
InChIKeyAHFABOWFAYPNFI-UHFFFAOYSA-N
MW225.68 g/mol
LogP1.64
Rot. Bonds4

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

5-chloro-4-(hex-1-yn-3-ylamino)-1H-pyrimidin-6-one (PubChem CID 136880856) has the molecular formula C10H12ClN3O and a molecular weight of 225.68 g/mol. Its IUPAC name is 5-chloro-4-(hex-1-yn-3-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(hex-1-yn-3-ylamino)-1H-pyrimidin-6-one
PubChem CID136880856
Molecular FormulaC10H12ClN3O
Molecular Weight225.68 g/mol
Exact Mass225.07
IUPAC Name5-chloro-4-(hex-1-yn-3-ylamino)-1H-pyrimidin-6-one
SMILESC#CC(CCC)Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H12ClN3O/c1-3-5-7(4-2)14-9-8(11)10(15)13-6-12-9/h2,6-7H,3,5H2,1H3,(H2,12,13,14,15)
InChIKeyAHFABOWFAYPNFI-UHFFFAOYSA-N
XLogP1.64
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(pent-4-yn-2-ylamino)-1H-pyrimidin-6-one
CID 133614314
4-(5-aminopentylamino)-5-chloro-1H-pyrimidin-6-one
CID 136689845
5-chloro-4-(octan-4-ylamino)-1H-pyrimidin-6-one
CID 136731496
5-chloro-4-(hex-5-ynylamino)-1H-pyrimidin-6-one
CID 136736690
5-chloro-4-[(2-ethylcyclopropyl)amino]-1H-pyrimidin-6-one
CID 136857221
5-chloro-4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one
CID 136880845
4-(hex-1-yn-3-ylamino)-5-iodo-1H-pyrimidin-6-one
CID 136880858
4-(hex-1-yn-3-ylamino)-1H-pyrimidin-6-one
CID 136880860
5-bromo-4-(hex-1-yn-3-ylamino)-1H-pyrimidin-6-one
CID 136880861
5-amino-4-(hex-1-yn-3-ylamino)-1H-pyrimidin-6-one
CID 136880863
5-chloro-4-(pent-4-ynylamino)-1H-pyrimidin-6-one
CID 136882491
4-(4-aminopentylamino)-5-chloro-1H-pyrimidin-6-one
CID 136902402

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(hex-1-yn-3-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(hex-1-yn-3-ylamino)-1H-pyrimidin-6-one (CID 136880856) is 5-chloro-4-(hex-1-yn-3-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(hex-1-yn-3-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(hex-1-yn-3-ylamino)-1H-pyrimidin-6-one is C#CC(CCC)Nc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(hex-1-yn-3-ylamino)-1H-pyrimidin-6-one?
The InChIKey is AHFABOWFAYPNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O/c1-3-5-7(4-2)14-9-8(11)10(15)13-6-12-9/h2,6-7H,3,5H2,1H3,(H2,12,13,14,15).
What are the key properties of 5-chloro-4-(hex-1-yn-3-ylamino)-1H-pyrimidin-6-one?
5-chloro-4-(hex-1-yn-3-ylamino)-1H-pyrimidin-6-one has a molecular weight of 225.68 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(hex-1-yn-3-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136880856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).