5-amino-4-(octan-4-ylamino)-1H-pyrimidin-6-one

C12H22N4O — CID 136731497

IUPAC5-amino-4-(octan-4-ylamino)-1H-pyrimidin-6-one
SMILESCCCCC(CCC)Nc1nc[nH]c(=O)c1N
InChIInChI=1S/C12H22N4O/c1-3-5-7-9(6-4-2)16-11-10(13)12(17)15-8-14-11/h8-9H,3-7,13H2,1-2H3,(H2,14,15,16,17)
InChIKeyPNERLTSQOQPSOU-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.12
Rot. Bonds7

About 5-amino-4-(octan-4-ylamino)-1H-pyrimidin-6-one

5-amino-4-(octan-4-ylamino)-1H-pyrimidin-6-one (PubChem CID 136731497) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 5-amino-4-(octan-4-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-(octan-4-ylamino)-1H-pyrimidin-6-one
PubChem CID136731497
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name5-amino-4-(octan-4-ylamino)-1H-pyrimidin-6-one
SMILESCCCCC(CCC)Nc1nc[nH]c(=O)c1N
InChIInChI=1S/C12H22N4O/c1-3-5-7-9(6-4-2)16-11-10(13)12(17)15-8-14-11/h8-9H,3-7,13H2,1-2H3,(H2,14,15,16,17)
InChIKeyPNERLTSQOQPSOU-UHFFFAOYSA-N
XLogP2.12
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
CID 137016592
5-amino-2-(octylamino)-1H-pyrimidin-6-one
CID 20276646
5-(octylamino)-1H-pyrimidin-6-one
CID 69101965
7-(7-Aminooctyl)-3,7-dimethylpurin-7-ium-2,6-dione
CID 88443451
2,5-diamino-4-[[(2S)-2-aminopentyl]amino]-1H-pyrimidin-6-one
CID 135524426
2,5-diamino-4-(1-aminopentylamino)-1H-pyrimidin-6-one
CID 135584213
5-amino-4-(propan-2-ylamino)-1H-pyrimidin-6-one
CID 135786483
2,5-diamino-4-[[(2R,3S)-3-aminobutan-2-yl]amino]-1H-pyrimidin-6-one
CID 136207594
4-(methylamino)-5-(octylamino)-1H-pyrimidin-6-one
CID 136348154
2,5-diamino-4-(5-aminopentylamino)-1H-pyrimidin-6-one
CID 136418258
4-amino-5-(pentylamino)-1H-pyrimidin-6-one
CID 136423385
4,5-bis(pentylamino)-1H-pyrimidin-6-one
CID 136423435

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(octan-4-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-(octan-4-ylamino)-1H-pyrimidin-6-one (CID 136731497) is 5-amino-4-(octan-4-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-(octan-4-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-(octan-4-ylamino)-1H-pyrimidin-6-one is CCCCC(CCC)Nc1nc[nH]c(=O)c1N.
What is the InChIKey of 5-amino-4-(octan-4-ylamino)-1H-pyrimidin-6-one?
The InChIKey is PNERLTSQOQPSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-3-5-7-9(6-4-2)16-11-10(13)12(17)15-8-14-11/h8-9H,3-7,13H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 5-amino-4-(octan-4-ylamino)-1H-pyrimidin-6-one?
5-amino-4-(octan-4-ylamino)-1H-pyrimidin-6-one has a molecular weight of 238.33 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(octan-4-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136731497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).