5-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one

C10H14BrN3O3 — CID 136730452

IUPAC5-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2(CO)CCOCC2)c1Br
InChIInChI=1S/C10H14BrN3O3/c11-7-8(12-6-13-9(7)16)14-10(5-15)1-3-17-4-2-10/h6,15H,1-5H2,(H2,12,13,14,16)
InChIKeyKIRCBQSJCQFYDG-UHFFFAOYSA-N
MW304.14 g/mol
LogP0.49
Rot. Bonds3

About 5-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one

5-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one (PubChem CID 136730452) has the molecular formula C10H14BrN3O3 and a molecular weight of 304.14 g/mol. Its IUPAC name is 5-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one
PubChem CID136730452
Molecular FormulaC10H14BrN3O3
Molecular Weight304.14 g/mol
Exact Mass303.02
IUPAC Name5-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2(CO)CCOCC2)c1Br
InChIInChI=1S/C10H14BrN3O3/c11-7-8(12-6-13-9(7)16)14-10(5-15)1-3-17-4-2-10/h6,15H,1-5H2,(H2,12,13,14,16)
InChIKeyKIRCBQSJCQFYDG-UHFFFAOYSA-N
XLogP0.49
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one
CID 136730463
4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one
CID 136730476
4-[[4-(hydroxymethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136730477
5-chloro-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one
CID 136730479
5-bromo-4-[(3-methyloxan-3-yl)amino]-1H-pyrimidin-6-one
CID 136824070
5-bromo-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136849672
5-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one
CID 136871936
5-bromo-4-[(4-hydroxyoxan-4-yl)methylamino]-1H-pyrimidin-6-one
CID 136956948
5-bromo-4-[(4-hydroxy-2-methylbutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136957298
5-bromo-4-[[1-(hydroxymethyl)cyclobutyl]amino]-1H-pyrimidin-6-one
CID 136957310
5-bromo-4-[(4-methyloxan-4-yl)amino]-1H-pyrimidin-6-one
CID 136971604
5-bromo-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one
CID 136975420

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one (CID 136730452) is 5-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NC2(CO)CCOCC2)c1Br.
What is the InChIKey of 5-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one?
The InChIKey is KIRCBQSJCQFYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O3/c11-7-8(12-6-13-9(7)16)14-10(5-15)1-3-17-4-2-10/h6,15H,1-5H2,(H2,12,13,14,16).
What are the key properties of 5-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one?
5-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one has a molecular weight of 304.14 g/mol, XLogP of 0.49, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136730452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).