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

C9H13IN4O — CID 136734047

IUPAC5-iodo-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
SMILESCC1(Nc2nc[nH]c(=O)c2I)CCNC1
InChIInChI=1S/C9H13IN4O/c1-9(2-3-11-4-9)14-7-6(10)8(15)13-5-12-7/h5,11H,2-4H2,1H3,(H2,12,13,14,15)
InChIKeyPYISEVPLSXCTOZ-UHFFFAOYSA-N
MW320.13 g/mol
LogP0.54
Rot. Bonds2

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

5-iodo-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136734047) has the molecular formula C9H13IN4O and a molecular weight of 320.13 g/mol. Its IUPAC name is 5-iodo-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
PubChem CID136734047
Molecular FormulaC9H13IN4O
Molecular Weight320.13 g/mol
Exact Mass320.01
IUPAC Name5-iodo-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
SMILESCC1(Nc2nc[nH]c(=O)c2I)CCNC1
InChIInChI=1S/C9H13IN4O/c1-9(2-3-11-4-9)14-7-6(10)8(15)13-5-12-7/h5,11H,2-4H2,1H3,(H2,12,13,14,15)
InChIKeyPYISEVPLSXCTOZ-UHFFFAOYSA-N
XLogP0.54
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-4-(3-amino-4-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136677204
4-(3-amino-4-methylpyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136677208
4-(3-amino-4-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136677210
5-iodo-4-[(1-methylpyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136731506
5-amino-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136734042
5-chloro-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136734044
5-bromo-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136734045
4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136734049
4-[(1-amino-3-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136757124
5-iodo-4-[methyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780971
5-iodo-4-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780978
4-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136780985

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one (CID 136734047) is 5-iodo-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one is CC1(Nc2nc[nH]c(=O)c2I)CCNC1.
What is the InChIKey of 5-iodo-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is PYISEVPLSXCTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN4O/c1-9(2-3-11-4-9)14-7-6(10)8(15)13-5-12-7/h5,11H,2-4H2,1H3,(H2,12,13,14,15).
What are the key properties of 5-iodo-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one?
5-iodo-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 320.13 g/mol, XLogP of 0.54, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136734047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).