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

C13H19IN4O — CID 136805290

IUPAC4-[cyclopropyl(piperidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CC2CCCCN2)C2CC2)c1I
InChIInChI=1S/C13H19IN4O/c14-11-12(16-8-17-13(11)19)18(10-4-5-10)7-9-3-1-2-6-15-9/h8-10,15H,1-7H2,(H,16,17,19)
InChIKeyGAVXHLOHDVYOAK-UHFFFAOYSA-N
MW374.23 g/mol
LogP1.49
Rot. Bonds4

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

4-[cyclopropyl(piperidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136805290) has the molecular formula C13H19IN4O and a molecular weight of 374.23 g/mol. Its IUPAC name is 4-[cyclopropyl(piperidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[cyclopropyl(piperidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136805290
Molecular FormulaC13H19IN4O
Molecular Weight374.23 g/mol
Exact Mass374.06
IUPAC Name4-[cyclopropyl(piperidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CC2CCCCN2)C2CC2)c1I
InChIInChI=1S/C13H19IN4O/c14-11-12(16-8-17-13(11)19)18(10-4-5-10)7-9-3-1-2-6-15-9/h8-10,15H,1-7H2,(H,16,17,19)
InChIKeyGAVXHLOHDVYOAK-UHFFFAOYSA-N
XLogP1.49
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 51.49
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-(piperidin-2-ylmethyl)pyrimidin-4-one
CID 66308862
5-Iodo-6-methyl-3-(piperidin-2-ylmethyl)pyrimidin-4-one
CID 66340659
5-amino-4-(2-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 135568287
5-amino-4-(2-ethylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 135568289
5-amino-4-(2-piperidin-1-ylethylamino)-1H-pyrimidin-6-one
CID 135568308
4-(2,4-dimethylpiperazin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136726430
5-amino-4-[(2-methylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
CID 136778293
5-iodo-4-[(2-methylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
CID 136778296
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
5-iodo-4-[propyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780993
4-[cyclopropylmethyl(pyrrolidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136781003

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(piperidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[cyclopropyl(piperidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136805290) is 4-[cyclopropyl(piperidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[cyclopropyl(piperidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[cyclopropyl(piperidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(N(CC2CCCCN2)C2CC2)c1I.
What is the InChIKey of 4-[cyclopropyl(piperidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is GAVXHLOHDVYOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN4O/c14-11-12(16-8-17-13(11)19)18(10-4-5-10)7-9-3-1-2-6-15-9/h8-10,15H,1-7H2,(H,16,17,19).
What are the key properties of 4-[cyclopropyl(piperidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[cyclopropyl(piperidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 374.23 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(piperidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136805290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).