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

C12H19IN4O — CID 136805349

IUPAC4-[ethyl(piperidin-3-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCN(CC1CCCNC1)c1nc[nH]c(=O)c1I
InChIInChI=1S/C12H19IN4O/c1-2-17(7-9-4-3-5-14-6-9)11-10(13)12(18)16-8-15-11/h8-9,14H,2-7H2,1H3,(H,15,16,18)
InChIKeyCHUASBGCMUUXGW-UHFFFAOYSA-N
MW362.22 g/mol
LogP1.20
Rot. Bonds4

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

4-[ethyl(piperidin-3-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136805349) has the molecular formula C12H19IN4O and a molecular weight of 362.22 g/mol. Its IUPAC name is 4-[ethyl(piperidin-3-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[ethyl(piperidin-3-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136805349
Molecular FormulaC12H19IN4O
Molecular Weight362.22 g/mol
Exact Mass362.06
IUPAC Name4-[ethyl(piperidin-3-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCN(CC1CCCNC1)c1nc[nH]c(=O)c1I
InChIInChI=1S/C12H19IN4O/c1-2-17(7-9-4-3-5-14-6-9)11-10(13)12(18)16-8-15-11/h8-9,14H,2-7H2,1H3,(H,15,16,18)
InChIKeyCHUASBGCMUUXGW-UHFFFAOYSA-N
XLogP1.20
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 51.20
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-4-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 137015676
4-(3-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136957371
6-Amino-5-iodo-3-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-4-one
CID 175829408
5-Iodo-3-(piperidin-3-ylmethyl)pyrimidin-4-one
CID 66309508
5-Iodo-2-methyl-3-(piperidin-3-ylmethyl)pyrimidin-4-one
CID 66341161
5-Iodo-6-methyl-3-(2-piperidin-3-ylethyl)pyrimidin-4-one
CID 66341340
5-Iodo-6-methyl-3-(piperidin-3-ylmethyl)pyrimidin-4-one
CID 66341341
5-amino-4-(3-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 135568286
1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)-N-methylpiperidine-3-carboxamide
CID 136689238
4-(2-ethylhexylamino)-5-iodo-1H-pyrimidin-6-one
CID 136701822
4-[2-(2-aminoethyl)pentylamino]-5-iodo-1H-pyrimidin-6-one
CID 136704111
4-[cyclobutylmethyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136716230

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(piperidin-3-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[ethyl(piperidin-3-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136805349) is 4-[ethyl(piperidin-3-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[ethyl(piperidin-3-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[ethyl(piperidin-3-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one is CCN(CC1CCCNC1)c1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[ethyl(piperidin-3-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is CHUASBGCMUUXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IN4O/c1-2-17(7-9-4-3-5-14-6-9)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 4-[ethyl(piperidin-3-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[ethyl(piperidin-3-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 362.22 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(piperidin-3-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136805349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).