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

C10H14BrN3O2 — CID 136824070

IUPAC5-bromo-4-[(3-methyloxan-3-yl)amino]-1H-pyrimidin-6-one
SMILESCC1(Nc2nc[nH]c(=O)c2Br)CCCOC1
InChIInChI=1S/C10H14BrN3O2/c1-10(3-2-4-16-5-10)14-8-7(11)9(15)13-6-12-8/h6H,2-5H2,1H3,(H2,12,13,14,15)
InChIKeyOWCLKFRRLVKEHP-UHFFFAOYSA-N
MW288.14 g/mol
LogP1.51
Rot. Bonds2

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

5-bromo-4-[(3-methyloxan-3-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136824070) has the molecular formula C10H14BrN3O2 and a molecular weight of 288.14 g/mol. Its IUPAC name is 5-bromo-4-[(3-methyloxan-3-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(3-methyloxan-3-yl)amino]-1H-pyrimidin-6-one
PubChem CID136824070
Molecular FormulaC10H14BrN3O2
Molecular Weight288.14 g/mol
Exact Mass287.03
IUPAC Name5-bromo-4-[(3-methyloxan-3-yl)amino]-1H-pyrimidin-6-one
SMILESCC1(Nc2nc[nH]c(=O)c2Br)CCCOC1
InChIInChI=1S/C10H14BrN3O2/c1-10(3-2-4-16-5-10)14-8-7(11)9(15)13-6-12-8/h6H,2-5H2,1H3,(H2,12,13,14,15)
InChIKeyOWCLKFRRLVKEHP-UHFFFAOYSA-N
XLogP1.51
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one
CID 136730452
4-[[4-(aminomethyl)oxan-4-yl]amino]-5-bromo-1H-pyrimidin-6-one
CID 136819575
5-iodo-4-[(3-methyloxan-3-yl)amino]-1H-pyrimidin-6-one
CID 136824069
5-chloro-4-[(3-methyloxan-3-yl)amino]-1H-pyrimidin-6-one
CID 136824071
5-bromo-4-[(2,3-dimethyloxolan-3-yl)amino]-1H-pyrimidin-6-one
CID 136870655
5-bromo-4-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one
CID 136956643
5-bromo-4-(oxan-3-ylamino)-1H-pyrimidin-6-one
CID 136956675
5-bromo-4-(1-methoxypentan-2-ylamino)-1H-pyrimidin-6-one
CID 136956769
5-bromo-4-[(4-methyloxan-4-yl)amino]-1H-pyrimidin-6-one
CID 136971604
5-bromo-4-[(3-methyloxolan-3-yl)amino]-1H-pyrimidin-6-one
CID 136977163
5-bromo-4-[1-(oxan-4-yl)ethylamino]-1H-pyrimidin-6-one
CID 137005006

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(3-methyloxan-3-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(3-methyloxan-3-yl)amino]-1H-pyrimidin-6-one (CID 136824070) is 5-bromo-4-[(3-methyloxan-3-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(3-methyloxan-3-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(3-methyloxan-3-yl)amino]-1H-pyrimidin-6-one is CC1(Nc2nc[nH]c(=O)c2Br)CCCOC1.
What is the InChIKey of 5-bromo-4-[(3-methyloxan-3-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is OWCLKFRRLVKEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O2/c1-10(3-2-4-16-5-10)14-8-7(11)9(15)13-6-12-8/h6H,2-5H2,1H3,(H2,12,13,14,15).
What are the key properties of 5-bromo-4-[(3-methyloxan-3-yl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[(3-methyloxan-3-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 288.14 g/mol, XLogP of 1.51, 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-methyloxan-3-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136824070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).