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

C12H20ClN3O — CID 136731496

IUPAC5-chloro-4-(octan-4-ylamino)-1H-pyrimidin-6-one
SMILESCCCCC(CCC)Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C12H20ClN3O/c1-3-5-7-9(6-4-2)16-11-10(13)12(17)15-8-14-11/h8-9H,3-7H2,1-2H3,(H2,14,15,16,17)
InChIKeyZTPGBHWHAPNIEK-UHFFFAOYSA-N
MW257.76 g/mol
LogP3.19
Rot. Bonds7

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

5-chloro-4-(octan-4-ylamino)-1H-pyrimidin-6-one (PubChem CID 136731496) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 5-chloro-4-(octan-4-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(octan-4-ylamino)-1H-pyrimidin-6-one
PubChem CID136731496
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name5-chloro-4-(octan-4-ylamino)-1H-pyrimidin-6-one
SMILESCCCCC(CCC)Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C12H20ClN3O/c1-3-5-7-9(6-4-2)16-11-10(13)12(17)15-8-14-11/h8-9H,3-7H2,1-2H3,(H2,14,15,16,17)
InChIKeyZTPGBHWHAPNIEK-UHFFFAOYSA-N
XLogP3.19
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-aminopentylamino)-5-chloro-1H-pyrimidin-6-one
CID 136689845
5-chloro-4-(7-methyloctylamino)-1H-pyrimidin-6-one
CID 136701813
4-[2-(2-aminoethyl)pentylamino]-5-chloro-1H-pyrimidin-6-one
CID 136704106
5-amino-4-(octan-4-ylamino)-1H-pyrimidin-6-one
CID 136731497
5-iodo-4-(octan-4-ylamino)-1H-pyrimidin-6-one
CID 136731498
4-(octan-4-ylamino)-1H-pyrimidin-6-one
CID 136731500
4-(6-aminohexylamino)-5-chloro-1H-pyrimidin-6-one
CID 136755778
4-[(1-amino-3-methylpentan-3-yl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136757239
5-chloro-4-[(2-methylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
CID 136778294
4-[[(1R,2R)-2-aminocyclohexyl]amino]-5-chloro-1H-pyrimidin-6-one
CID 136792796
5-chloro-4-[piperidin-2-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one
CID 136805297
5-chloro-4-[ethyl(piperidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136805306

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(octan-4-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(octan-4-ylamino)-1H-pyrimidin-6-one (CID 136731496) is 5-chloro-4-(octan-4-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(octan-4-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(octan-4-ylamino)-1H-pyrimidin-6-one is CCCCC(CCC)Nc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(octan-4-ylamino)-1H-pyrimidin-6-one?
The InChIKey is ZTPGBHWHAPNIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-3-5-7-9(6-4-2)16-11-10(13)12(17)15-8-14-11/h8-9H,3-7H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 5-chloro-4-(octan-4-ylamino)-1H-pyrimidin-6-one?
5-chloro-4-(octan-4-ylamino)-1H-pyrimidin-6-one has a molecular weight of 257.76 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(octan-4-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136731496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).