4-(2-ethylhexylamino)-1H-pyrimidin-6-one

C12H21N3O — CID 136701823

IUPAC4-(2-ethylhexylamino)-1H-pyrimidin-6-one
SMILESCCCCC(CC)CNc1cc(=O)[nH]cn1
InChIInChI=1S/C12H21N3O/c1-3-5-6-10(4-2)8-13-11-7-12(16)15-9-14-11/h7,9-10H,3-6,8H2,1-2H3,(H2,13,14,15,16)
InChIKeyBWOYBAIUBGDPQB-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.40
Rot. Bonds7

About 4-(2-ethylhexylamino)-1H-pyrimidin-6-one

4-(2-ethylhexylamino)-1H-pyrimidin-6-one (PubChem CID 136701823) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 4-(2-ethylhexylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-ethylhexylamino)-1H-pyrimidin-6-one
PubChem CID136701823
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name4-(2-ethylhexylamino)-1H-pyrimidin-6-one
SMILESCCCCC(CC)CNc1cc(=O)[nH]cn1
InChIInChI=1S/C12H21N3O/c1-3-5-6-10(4-2)8-13-11-7-12(16)15-9-14-11/h7,9-10H,3-6,8H2,1-2H3,(H2,13,14,15,16)
InChIKeyBWOYBAIUBGDPQB-UHFFFAOYSA-N
XLogP2.40
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-methylpropylamino)-1H-pyrimidin-6-one
CID 136738480
3-Methyl-6-[[4-(trifluoromethyl)cyclohexyl]amino]pyrimidin-4-one
CID 138058019
2-(8-methylnonylamino)-1H-pyrimidin-6-one
CID 67606113
4-(octylamino)-1H-pyrimidin-6-one
CID 136333761
4-(2,6-dimethylazepan-1-yl)-1H-pyrimidin-6-one
CID 136382786
4-(pentylamino)-1H-pyrimidin-6-one
CID 136955957
4-(3-methylbutylamino)-1H-pyrimidin-6-one
CID 136955962
4-(4-methylpentylamino)-1H-pyrimidin-6-one
CID 136956261
4-(3-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136957371
2-(4-methylpentylamino)-1H-pyrimidin-6-one
CID 156186409
4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]-1H-pyrimidin-6-one
CID 159090684
4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]-1H-pyrimidin-6-one;methane
CID 160966104

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylhexylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-ethylhexylamino)-1H-pyrimidin-6-one (CID 136701823) is 4-(2-ethylhexylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-ethylhexylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-ethylhexylamino)-1H-pyrimidin-6-one is CCCCC(CC)CNc1cc(=O)[nH]cn1.
What is the InChIKey of 4-(2-ethylhexylamino)-1H-pyrimidin-6-one?
The InChIKey is BWOYBAIUBGDPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-3-5-6-10(4-2)8-13-11-7-12(16)15-9-14-11/h7,9-10H,3-6,8H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 4-(2-ethylhexylamino)-1H-pyrimidin-6-one?
4-(2-ethylhexylamino)-1H-pyrimidin-6-one has a molecular weight of 223.32 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylhexylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136701823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).