4-[cyclopropyl(piperidin-3-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one

C13H19IN4O — CID 136805359

IUPAC4-[cyclopropyl(piperidin-3-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CC2CCCNC2)C2CC2)c1I
InChIInChI=1S/C13H19IN4O/c14-11-12(16-8-17-13(11)19)18(10-3-4-10)7-9-2-1-5-15-6-9/h8-10,15H,1-7H2,(H,16,17,19)
InChIKeyVHIKBDCMWWIURM-UHFFFAOYSA-N
MW374.23 g/mol
LogP1.34
Rot. Bonds4

About 4-[cyclopropyl(piperidin-3-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one

4-[cyclopropyl(piperidin-3-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136805359) has the molecular formula C13H19IN4O and a molecular weight of 374.23 g/mol. Its IUPAC name is 4-[cyclopropyl(piperidin-3-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[cyclopropyl(piperidin-3-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136805359
Molecular FormulaC13H19IN4O
Molecular Weight374.23 g/mol
Exact Mass374.06
IUPAC Name4-[cyclopropyl(piperidin-3-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CC2CCCNC2)C2CC2)c1I
InChIInChI=1S/C13H19IN4O/c14-11-12(16-8-17-13(11)19)18(10-3-4-10)7-9-2-1-5-15-6-9/h8-10,15H,1-7H2,(H,16,17,19)
InChIKeyVHIKBDCMWWIURM-UHFFFAOYSA-N
XLogP1.34
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 ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(piperidin-3-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[cyclopropyl(piperidin-3-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136805359) is 4-[cyclopropyl(piperidin-3-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[cyclopropyl(piperidin-3-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[cyclopropyl(piperidin-3-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(N(CC2CCCNC2)C2CC2)c1I.
What is the InChIKey of 4-[cyclopropyl(piperidin-3-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is VHIKBDCMWWIURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN4O/c14-11-12(16-8-17-13(11)19)18(10-3-4-10)7-9-2-1-5-15-6-9/h8-10,15H,1-7H2,(H,16,17,19).
What are the key properties of 4-[cyclopropyl(piperidin-3-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[cyclopropyl(piperidin-3-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 374.23 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(piperidin-3-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136805359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).