4-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one

C11H17IN4O — CID 136780985

IUPAC4-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCN(CC1CCCN1)c1nc[nH]c(=O)c1I
InChIInChI=1S/C11H17IN4O/c1-2-16(6-8-4-3-5-13-8)10-9(12)11(17)15-7-14-10/h7-8,13H,2-6H2,1H3,(H,14,15,17)
InChIKeyKGLPNZZJECDTIN-UHFFFAOYSA-N
MW348.19 g/mol
LogP0.95
Rot. Bonds4

About 4-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one

4-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136780985) has the molecular formula C11H17IN4O and a molecular weight of 348.19 g/mol. Its IUPAC name is 4-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136780985
Molecular FormulaC11H17IN4O
Molecular Weight348.19 g/mol
Exact Mass348.04
IUPAC Name4-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCN(CC1CCCN1)c1nc[nH]c(=O)c1I
InChIInChI=1S/C11H17IN4O/c1-2-16(6-8-4-3-5-13-8)10-9(12)11(17)15-7-14-10/h7-8,13H,2-6H2,1H3,(H,14,15,17)
InChIKeyKGLPNZZJECDTIN-UHFFFAOYSA-N
XLogP0.95
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.19
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Iodo-3-(pyrrolidin-2-ylmethyl)pyrimidin-4-one
CID 66308650
5-Iodo-6-methyl-3-(pyrrolidin-2-ylmethyl)pyrimidin-4-one
CID 66340230
3-[2-(Cyclopentylamino)ethyl]-5-iodo-6-methylpyrimidin-4-one
CID 66341123
5-iodo-3-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-4-one
CID 102819834
5-iodo-3-[[(2R)-pyrrolidin-2-yl]methyl]pyrimidin-4-one
CID 102819835
5-iodo-6-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-4-one
CID 102819836
5-iodo-6-methyl-3-[[(2R)-pyrrolidin-2-yl]methyl]pyrimidin-4-one
CID 102819837
4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136672455
4-(3-amino-4-methylpyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136677208
4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136726437
5-chloro-4-[(1-methylpyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136731502
5-bromo-4-[(1-methylpyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136731504

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136780985) is 4-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one is CCN(CC1CCCN1)c1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is KGLPNZZJECDTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IN4O/c1-2-16(6-8-4-3-5-13-8)10-9(12)11(17)15-7-14-10/h7-8,13H,2-6H2,1H3,(H,14,15,17).
What are the key properties of 4-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 348.19 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136780985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).