5-chloro-4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one

C9H12ClN3O3 — CID 136974458

IUPAC5-chloro-4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2COCCO2)c1Cl
InChIInChI=1S/C9H12ClN3O3/c10-7-8(12-5-13-9(7)14)11-3-6-4-15-1-2-16-6/h5-6H,1-4H2,(H2,11,12,13,14)
InChIKeyKKXMDHJENTUIBG-UHFFFAOYSA-N
MW245.67 g/mol
LogP0.25
Rot. Bonds3

About 5-chloro-4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one

5-chloro-4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one (PubChem CID 136974458) has the molecular formula C9H12ClN3O3 and a molecular weight of 245.67 g/mol. Its IUPAC name is 5-chloro-4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one
PubChem CID136974458
Molecular FormulaC9H12ClN3O3
Molecular Weight245.67 g/mol
Exact Mass245.06
IUPAC Name5-chloro-4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2COCCO2)c1Cl
InChIInChI=1S/C9H12ClN3O3/c10-7-8(12-5-13-9(7)14)11-3-6-4-15-1-2-16-6/h5-6H,1-4H2,(H2,11,12,13,14)
InChIKeyKKXMDHJENTUIBG-UHFFFAOYSA-N
XLogP0.25
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-4-[(6-methylmorpholin-2-yl)methoxy]-1H-pyrimidin-6-one
CID 102635388
5-chloro-4-(morpholin-2-ylmethoxy)-1H-pyrimidin-6-one
CID 114586606
5-chloro-4-[(6,6-dimethylmorpholin-2-yl)methoxy]-1H-pyrimidin-6-one
CID 114775980
5-chloro-4-(morpholin-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136706921
5-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1H-pyrimidin-6-one
CID 136713902
4-[3-(2-aminoethoxy)propylamino]-5-chloro-1H-pyrimidin-6-one
CID 136730545
5-chloro-4-[3-(2-methoxyethoxy)propylamino]-1H-pyrimidin-6-one
CID 136764978
4-[2-(aminomethyl)-6-methylmorpholin-4-yl]-5-chloro-1H-pyrimidin-6-one
CID 136783267
5-chloro-4-(2-methoxypropylamino)-1H-pyrimidin-6-one
CID 136820292
5-chloro-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1H-pyrimidin-6-one
CID 136825658
5-chloro-4-(2,3-dimethoxypropylamino)-1H-pyrimidin-6-one
CID 136852194
5-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136868276

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one (CID 136974458) is 5-chloro-4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC2COCCO2)c1Cl.
What is the InChIKey of 5-chloro-4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one?
The InChIKey is KKXMDHJENTUIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O3/c10-7-8(12-5-13-9(7)14)11-3-6-4-15-1-2-16-6/h5-6H,1-4H2,(H2,11,12,13,14).
What are the key properties of 5-chloro-4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one?
5-chloro-4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one has a molecular weight of 245.67 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136974458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).