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

C12H19IN4O — CID 136780993

IUPAC5-iodo-4-[propyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
SMILESCCCN(CC1CCCN1)c1nc[nH]c(=O)c1I
InChIInChI=1S/C12H19IN4O/c1-2-6-17(7-9-4-3-5-14-9)11-10(13)12(18)16-8-15-11/h8-9,14H,2-7H2,1H3,(H,15,16,18)
InChIKeyIARFNRKSZJEGMN-UHFFFAOYSA-N
MW362.22 g/mol
LogP1.34
Rot. Bonds5

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

5-iodo-4-[propyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one (PubChem CID 136780993) has the molecular formula C12H19IN4O and a molecular weight of 362.22 g/mol. Its IUPAC name is 5-iodo-4-[propyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[propyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
PubChem CID136780993
Molecular FormulaC12H19IN4O
Molecular Weight362.22 g/mol
Exact Mass362.06
IUPAC Name5-iodo-4-[propyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
SMILESCCCN(CC1CCCN1)c1nc[nH]c(=O)c1I
InChIInChI=1S/C12H19IN4O/c1-2-6-17(7-9-4-3-5-14-9)11-10(13)12(18)16-8-15-11/h8-9,14H,2-7H2,1H3,(H,15,16,18)
InChIKeyIARFNRKSZJEGMN-UHFFFAOYSA-N
XLogP1.34
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 51.34
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 5-iodo-4-[propyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[propyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one (CID 136780993) is 5-iodo-4-[propyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[propyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[propyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one is CCCN(CC1CCCN1)c1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-[propyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one?
The InChIKey is IARFNRKSZJEGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IN4O/c1-2-6-17(7-9-4-3-5-14-9)11-10(13)12(18)16-8-15-11/h8-9,14H,2-7H2,1H3,(H,15,16,18).
What are the key properties of 5-iodo-4-[propyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one?
5-iodo-4-[propyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one has a molecular weight of 362.22 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[propyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136780993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).