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

C9H14N4O3 — CID 136974456

IUPAC5-amino-4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one
SMILESNc1c(NCC2COCCO2)nc[nH]c1=O
InChIInChI=1S/C9H14N4O3/c10-7-8(12-5-13-9(7)14)11-3-6-4-15-1-2-16-6/h5-6H,1-4,10H2,(H2,11,12,13,14)
InChIKeyYRJUVFVUZSKDMV-UHFFFAOYSA-N
MW226.24 g/mol
LogP-0.82
Rot. Bonds3

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

5-amino-4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one (PubChem CID 136974456) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 5-amino-4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one
PubChem CID136974456
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name5-amino-4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one
SMILESNc1c(NCC2COCCO2)nc[nH]c1=O
InChIInChI=1S/C9H14N4O3/c10-7-8(12-5-13-9(7)14)11-3-6-4-15-1-2-16-6/h5-6H,1-4,10H2,(H2,11,12,13,14)
InChIKeyYRJUVFVUZSKDMV-UHFFFAOYSA-N
XLogP-0.82
TPSA102.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-4-[(6-methylmorpholin-2-yl)methoxy]-1H-pyrimidin-6-one
CID 102635012
5-amino-4-(morpholin-2-ylmethoxy)-1H-pyrimidin-6-one
CID 114586612
5-amino-4-[(6,6-dimethylmorpholin-2-yl)methoxy]-1H-pyrimidin-6-one
CID 114775767
5-amino-4-(3-morpholin-4-ylpropylamino)-1H-pyrimidin-6-one
CID 135568309
5-amino-4-(2-morpholin-4-ylethylamino)-1H-pyrimidin-6-one
CID 135575724
5-amino-4-morpholin-4-yl-1H-pyrimidin-6-one
CID 135786490
2,8-diamino-9-(1,4-dioxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one
CID 136475200
5-amino-4-(morpholin-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136706918
5-amino-4-[3-(2-aminoethoxy)propylamino]-1H-pyrimidin-6-one
CID 136730542
5-amino-4-[3-(2-methoxyethoxy)propylamino]-1H-pyrimidin-6-one
CID 136764975
5-amino-4-[2-(aminomethyl)-6-methylmorpholin-4-yl]-1H-pyrimidin-6-one
CID 136783272
5-amino-4-(2-methoxypropylamino)-1H-pyrimidin-6-one
CID 136820289

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one (CID 136974456) is 5-amino-4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one is Nc1c(NCC2COCCO2)nc[nH]c1=O.
What is the InChIKey of 5-amino-4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one?
The InChIKey is YRJUVFVUZSKDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c10-7-8(12-5-13-9(7)14)11-3-6-4-15-1-2-16-6/h5-6H,1-4,10H2,(H2,11,12,13,14).
What are the key properties of 5-amino-4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one?
5-amino-4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one has a molecular weight of 226.24 g/mol, XLogP of -0.82, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136974456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).