5-iodo-4-(pyrrolidin-3-ylmethylamino)-1H-pyrimidin-6-one

C9H13IN4O — CID 136978824

IUPAC5-iodo-4-(pyrrolidin-3-ylmethylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCNC2)c1I
InChIInChI=1S/C9H13IN4O/c10-7-8(13-5-14-9(7)15)12-4-6-1-2-11-3-6/h5-6,11H,1-4H2,(H2,12,13,14,15)
InChIKeyWPSWOKLJQSRUOO-UHFFFAOYSA-N
MW320.13 g/mol
LogP0.40
Rot. Bonds3

About 5-iodo-4-(pyrrolidin-3-ylmethylamino)-1H-pyrimidin-6-one

5-iodo-4-(pyrrolidin-3-ylmethylamino)-1H-pyrimidin-6-one (PubChem CID 136978824) has the molecular formula C9H13IN4O and a molecular weight of 320.13 g/mol. Its IUPAC name is 5-iodo-4-(pyrrolidin-3-ylmethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(pyrrolidin-3-ylmethylamino)-1H-pyrimidin-6-one
PubChem CID136978824
Molecular FormulaC9H13IN4O
Molecular Weight320.13 g/mol
Exact Mass320.01
IUPAC Name5-iodo-4-(pyrrolidin-3-ylmethylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCNC2)c1I
InChIInChI=1S/C9H13IN4O/c10-7-8(13-5-14-9(7)15)12-4-6-1-2-11-3-6/h5-6,11H,1-4H2,(H2,12,13,14,15)
InChIKeyWPSWOKLJQSRUOO-UHFFFAOYSA-N
XLogP0.40
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 50.40
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-chloro-4-(pyrrolidin-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136978823
5-iodo-4-(morpholin-2-ylmethylamino)-1H-pyrimidin-6-one
CID 136979027
5-bromo-4-(piperidin-4-ylmethylamino)-1H-pyrimidin-6-one
CID 136977748
5-amino-4-(2-pyrrolidin-3-ylethylamino)-1H-pyrimidin-6-one
CID 136978128
5-bromo-4-(2-pyrrolidin-3-ylethylamino)-1H-pyrimidin-6-one
CID 136978124
4-(cycloheptylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956038
4-[(2-chloro-2-cyclopropylethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136971924
4-[3-(cyclopropylmethoxy)propylamino]-5-iodo-1H-pyrimidin-6-one
CID 136689230
5-iodo-4-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-1H-pyrimidin-6-one
CID 136879289
4-[(3-aminocyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136977567
4-[[1-(aminomethyl)cyclopropyl]methylamino]-5-iodo-1H-pyrimidin-6-one
CID 137008663
N-cyclopropyl-2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]acetamide
CID 136956133

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(pyrrolidin-3-ylmethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(pyrrolidin-3-ylmethylamino)-1H-pyrimidin-6-one (CID 136978824) is 5-iodo-4-(pyrrolidin-3-ylmethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(pyrrolidin-3-ylmethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(pyrrolidin-3-ylmethylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC2CCNC2)c1I.
What is the InChIKey of 5-iodo-4-(pyrrolidin-3-ylmethylamino)-1H-pyrimidin-6-one?
The InChIKey is WPSWOKLJQSRUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN4O/c10-7-8(13-5-14-9(7)15)12-4-6-1-2-11-3-6/h5-6,11H,1-4H2,(H2,12,13,14,15).
What are the key properties of 5-iodo-4-(pyrrolidin-3-ylmethylamino)-1H-pyrimidin-6-one?
5-iodo-4-(pyrrolidin-3-ylmethylamino)-1H-pyrimidin-6-one has a molecular weight of 320.13 g/mol, XLogP of 0.40, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(pyrrolidin-3-ylmethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136978824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).