5-bromo-4-[(3-methyloxolan-3-yl)amino]-1H-pyrimidin-6-one

C9H12BrN3O2 — CID 136977163

IUPAC5-bromo-4-[(3-methyloxolan-3-yl)amino]-1H-pyrimidin-6-one
SMILESCC1(Nc2nc[nH]c(=O)c2Br)CCOC1
InChIInChI=1S/C9H12BrN3O2/c1-9(2-3-15-4-9)13-7-6(10)8(14)12-5-11-7/h5H,2-4H2,1H3,(H2,11,12,13,14)
InChIKeyNLOFQTWBULZGFI-UHFFFAOYSA-N
MW274.12 g/mol
LogP1.12
Rot. Bonds2

About 5-bromo-4-[(3-methyloxolan-3-yl)amino]-1H-pyrimidin-6-one

5-bromo-4-[(3-methyloxolan-3-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136977163) has the molecular formula C9H12BrN3O2 and a molecular weight of 274.12 g/mol. Its IUPAC name is 5-bromo-4-[(3-methyloxolan-3-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(3-methyloxolan-3-yl)amino]-1H-pyrimidin-6-one
PubChem CID136977163
Molecular FormulaC9H12BrN3O2
Molecular Weight274.12 g/mol
Exact Mass273.01
IUPAC Name5-bromo-4-[(3-methyloxolan-3-yl)amino]-1H-pyrimidin-6-one
SMILESCC1(Nc2nc[nH]c(=O)c2Br)CCOC1
InChIInChI=1S/C9H12BrN3O2/c1-9(2-3-15-4-9)13-7-6(10)8(14)12-5-11-7/h5H,2-4H2,1H3,(H2,11,12,13,14)
InChIKeyNLOFQTWBULZGFI-UHFFFAOYSA-N
XLogP1.12
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-[(3-methyloxan-3-yl)amino]-1H-pyrimidin-6-one
CID 136824070
5-bromo-4-[(1-ethoxy-3-methylbutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136824076
5-bromo-4-[(2,3-dimethyloxolan-3-yl)amino]-1H-pyrimidin-6-one
CID 136870655
5-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one
CID 136871936
5-bromo-4-(2-ethoxyethylamino)-1H-pyrimidin-6-one
CID 136955870
5-bromo-4-(oxolan-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136956268
5-bromo-4-(2-butoxyethylamino)-1H-pyrimidin-6-one
CID 136956278
5-bromo-4-(1-ethoxypropan-2-ylamino)-1H-pyrimidin-6-one
CID 136956386
5-bromo-4-(1-methoxybutan-2-ylamino)-1H-pyrimidin-6-one
CID 136956778
5-bromo-4-[(1-methoxy-3-methylbutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136956801
5-bromo-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one
CID 136956963
5-bromo-4-[(2-methyloxolan-3-yl)amino]-1H-pyrimidin-6-one
CID 136957046

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(3-methyloxolan-3-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(3-methyloxolan-3-yl)amino]-1H-pyrimidin-6-one (CID 136977163) is 5-bromo-4-[(3-methyloxolan-3-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(3-methyloxolan-3-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(3-methyloxolan-3-yl)amino]-1H-pyrimidin-6-one is CC1(Nc2nc[nH]c(=O)c2Br)CCOC1.
What is the InChIKey of 5-bromo-4-[(3-methyloxolan-3-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is NLOFQTWBULZGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O2/c1-9(2-3-15-4-9)13-7-6(10)8(14)12-5-11-7/h5H,2-4H2,1H3,(H2,11,12,13,14).
What are the key properties of 5-bromo-4-[(3-methyloxolan-3-yl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[(3-methyloxolan-3-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 274.12 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(3-methyloxolan-3-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136977163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).