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

C9H13BrN4O2 — CID 136900909

IUPAC5-bromo-4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-1H-pyrimidin-6-one
SMILESCO[C@H]1CNCC1Nc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H13BrN4O2/c1-16-6-3-11-2-5(6)14-8-7(10)9(15)13-4-12-8/h4-6,11H,2-3H2,1H3,(H2,12,13,14,15)/t5?,6-/m0/s1
InChIKeyQODVKLABMNFPMH-GDVGLLTNSA-N
MW289.13 g/mol
LogP-0.07
Rot. Bonds3

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

5-bromo-4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-1H-pyrimidin-6-one (PubChem CID 136900909) has the molecular formula C9H13BrN4O2 and a molecular weight of 289.13 g/mol. Its IUPAC name is 5-bromo-4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-1H-pyrimidin-6-one
PubChem CID136900909
Molecular FormulaC9H13BrN4O2
Molecular Weight289.13 g/mol
Exact Mass288.02
IUPAC Name5-bromo-4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-1H-pyrimidin-6-one
SMILESCO[C@H]1CNCC1Nc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H13BrN4O2/c1-16-6-3-11-2-5(6)14-8-7(10)9(15)13-4-12-8/h4-6,11H,2-3H2,1H3,(H2,12,13,14,15)/t5?,6-/m0/s1
InChIKeyQODVKLABMNFPMH-GDVGLLTNSA-N
XLogP-0.07
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-1H-pyrimidin-6-one (CID 136900909) is 5-bromo-4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-1H-pyrimidin-6-one is CO[C@H]1CNCC1Nc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-1H-pyrimidin-6-one?
The InChIKey is QODVKLABMNFPMH-GDVGLLTNSA-N. The full InChI is InChI=1S/C9H13BrN4O2/c1-16-6-3-11-2-5(6)14-8-7(10)9(15)13-4-12-8/h4-6,11H,2-3H2,1H3,(H2,12,13,14,15)/t5?,6-/m0/s1.
What are the key properties of 5-bromo-4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-1H-pyrimidin-6-one?
5-bromo-4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-1H-pyrimidin-6-one has a molecular weight of 289.13 g/mol, XLogP of -0.07, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136900909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).