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

C9H13IN4O2 — CID 136900913

IUPAC5-iodo-4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-1H-pyrimidin-6-one
SMILESCO[C@H]1CNCC1Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H13IN4O2/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
InChIKeyVHHVMEGAZYOQSA-GDVGLLTNSA-N
MW336.13 g/mol
LogP-0.23
Rot. Bonds3

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

5-iodo-4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-1H-pyrimidin-6-one (PubChem CID 136900913) has the molecular formula C9H13IN4O2 and a molecular weight of 336.13 g/mol. Its IUPAC name is 5-iodo-4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-1H-pyrimidin-6-one
PubChem CID136900913
Molecular FormulaC9H13IN4O2
Molecular Weight336.13 g/mol
Exact Mass336.01
IUPAC Name5-iodo-4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-1H-pyrimidin-6-one
SMILESCO[C@H]1CNCC1Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H13IN4O2/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
InChIKeyVHHVMEGAZYOQSA-GDVGLLTNSA-N
XLogP-0.23
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.13
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-1H-pyrimidin-6-one (CID 136900913) is 5-iodo-4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-1H-pyrimidin-6-one is CO[C@H]1CNCC1Nc1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-1H-pyrimidin-6-one?
The InChIKey is VHHVMEGAZYOQSA-GDVGLLTNSA-N. The full InChI is InChI=1S/C9H13IN4O2/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-iodo-4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-1H-pyrimidin-6-one?
5-iodo-4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-1H-pyrimidin-6-one has a molecular weight of 336.13 g/mol, XLogP of -0.23, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136900913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).