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

C9H12ClN3O2 — CID 136974087

IUPAC5-chloro-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2CCOCC2)c1Cl
InChIInChI=1S/C9H12ClN3O2/c10-7-8(11-5-12-9(7)14)13-6-1-3-15-4-2-6/h5-6H,1-4H2,(H2,11,12,13,14)
InChIKeyOASIYBBPKPTRFM-UHFFFAOYSA-N
MW229.67 g/mol
LogP1.01
Rot. Bonds2

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

5-chloro-4-(oxan-4-ylamino)-1H-pyrimidin-6-one (PubChem CID 136974087) has the molecular formula C9H12ClN3O2 and a molecular weight of 229.67 g/mol. Its IUPAC name is 5-chloro-4-(oxan-4-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
PubChem CID136974087
Molecular FormulaC9H12ClN3O2
Molecular Weight229.67 g/mol
Exact Mass229.06
IUPAC Name5-chloro-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2CCOCC2)c1Cl
InChIInChI=1S/C9H12ClN3O2/c10-7-8(11-5-12-9(7)14)13-6-1-3-15-4-2-6/h5-6H,1-4H2,(H2,11,12,13,14)
InChIKeyOASIYBBPKPTRFM-UHFFFAOYSA-N
XLogP1.01
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.67
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-fluoro-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
CID 136380252
5-chloro-2-(oxan-4-ylamino)-1H-pyrimidin-6-one
CID 166163550
2-(4,5-dichloro-6-oxopyrimidin-1-yl)-N-(oxan-4-yl)acetamide
CID 113604352
5-chloro-4-[(3-ethoxycyclobutyl)amino]-1H-pyrimidin-6-one
CID 136696627
5-chloro-4-(morpholin-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136706921
5-chloro-4-[[4-(chloromethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one
CID 136730482
4-[3-(2-aminoethoxy)propylamino]-5-chloro-1H-pyrimidin-6-one
CID 136730545
5-chloro-4-[1-(oxan-4-yl)ethylamino]-1H-pyrimidin-6-one
CID 136738997
5-chloro-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one
CID 136754600
4-[[4-(aminomethyl)oxan-4-yl]amino]-5-chloro-1H-pyrimidin-6-one
CID 136819617
5-chloro-4-[(2-methyloxan-4-yl)amino]-1H-pyrimidin-6-one
CID 136857179
5-iodo-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
CID 136956145

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(oxan-4-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(oxan-4-ylamino)-1H-pyrimidin-6-one (CID 136974087) is 5-chloro-4-(oxan-4-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(oxan-4-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(oxan-4-ylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NC2CCOCC2)c1Cl.
What is the InChIKey of 5-chloro-4-(oxan-4-ylamino)-1H-pyrimidin-6-one?
The InChIKey is OASIYBBPKPTRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O2/c10-7-8(11-5-12-9(7)14)13-6-1-3-15-4-2-6/h5-6H,1-4H2,(H2,11,12,13,14).
What are the key properties of 5-chloro-4-(oxan-4-ylamino)-1H-pyrimidin-6-one?
5-chloro-4-(oxan-4-ylamino)-1H-pyrimidin-6-one has a molecular weight of 229.67 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(oxan-4-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136974087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).