5-chloro-4-(hex-5-ynylamino)-1H-pyrimidin-6-one

C10H12ClN3O — CID 136736690

IUPAC5-chloro-4-(hex-5-ynylamino)-1H-pyrimidin-6-one
SMILESC#CCCCCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H12ClN3O/c1-2-3-4-5-6-12-9-8(11)10(15)14-7-13-9/h1,7H,3-6H2,(H2,12,13,14,15)
InChIKeyCLQWGPVNMTVWNX-UHFFFAOYSA-N
MW225.68 g/mol
LogP1.64
Rot. Bonds5

About 5-chloro-4-(hex-5-ynylamino)-1H-pyrimidin-6-one

5-chloro-4-(hex-5-ynylamino)-1H-pyrimidin-6-one (PubChem CID 136736690) has the molecular formula C10H12ClN3O and a molecular weight of 225.68 g/mol. Its IUPAC name is 5-chloro-4-(hex-5-ynylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(hex-5-ynylamino)-1H-pyrimidin-6-one
PubChem CID136736690
Molecular FormulaC10H12ClN3O
Molecular Weight225.68 g/mol
Exact Mass225.07
IUPAC Name5-chloro-4-(hex-5-ynylamino)-1H-pyrimidin-6-one
SMILESC#CCCCCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H12ClN3O/c1-2-3-4-5-6-12-9-8(11)10(15)14-7-13-9/h1,7H,3-6H2,(H2,12,13,14,15)
InChIKeyCLQWGPVNMTVWNX-UHFFFAOYSA-N
XLogP1.64
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
CID 136976594
4-(5-aminopentylamino)-5-chloro-1H-pyrimidin-6-one
CID 136689845
4-(hex-5-ynylamino)-1H-pyrimidin-6-one
CID 136736683
4-(hex-5-ynylamino)-5-iodo-1H-pyrimidin-6-one
CID 136736692
4-(6-aminohexylamino)-5-chloro-1H-pyrimidin-6-one
CID 136755778
5-chloro-4-(5-chloropentylamino)-1H-pyrimidin-6-one
CID 136759226
4-[5-aminopentyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136829851
5-chloro-4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one
CID 136880845
5-chloro-4-(hex-1-yn-3-ylamino)-1H-pyrimidin-6-one
CID 136880856
5-chloro-4-(pent-4-ynylamino)-1H-pyrimidin-6-one
CID 136882491
4-(4-aminopentylamino)-5-chloro-1H-pyrimidin-6-one
CID 136902402
5-chloro-4-[methyl(prop-2-ynyl)amino]-1H-pyrimidin-6-one
CID 136971486

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(hex-5-ynylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(hex-5-ynylamino)-1H-pyrimidin-6-one (CID 136736690) is 5-chloro-4-(hex-5-ynylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(hex-5-ynylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(hex-5-ynylamino)-1H-pyrimidin-6-one is C#CCCCCNc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(hex-5-ynylamino)-1H-pyrimidin-6-one?
The InChIKey is CLQWGPVNMTVWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O/c1-2-3-4-5-6-12-9-8(11)10(15)14-7-13-9/h1,7H,3-6H2,(H2,12,13,14,15).
What are the key properties of 5-chloro-4-(hex-5-ynylamino)-1H-pyrimidin-6-one?
5-chloro-4-(hex-5-ynylamino)-1H-pyrimidin-6-one has a molecular weight of 225.68 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(hex-5-ynylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136736690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).