1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-4-methylpiperidine-4-carboximidamide

C11H16ClN5O — CID 136961741

IUPAC1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-4-methylpiperidine-4-carboximidamide
SMILES[H]/N=C(\N)C1(C)CCN(c2nc[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C11H16ClN5O/c1-11(10(13)14)2-4-17(5-3-11)8-7(12)9(18)16-6-15-8/h6H,2-5H2,1H3,(H3,13,14)(H,15,16,18)
InChIKeyZDRQQHJWRSZKOW-UHFFFAOYSA-N
MW269.74 g/mol
LogP0.97
Rot. Bonds2

About 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-4-methylpiperidine-4-carboximidamide

1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-4-methylpiperidine-4-carboximidamide (PubChem CID 136961741) has the molecular formula C11H16ClN5O and a molecular weight of 269.74 g/mol. Its IUPAC name is 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-4-methylpiperidine-4-carboximidamide.

Molecular Properties

Compound Name1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-4-methylpiperidine-4-carboximidamide
PubChem CID136961741
Molecular FormulaC11H16ClN5O
Molecular Weight269.74 g/mol
Exact Mass269.10
IUPAC Name1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-4-methylpiperidine-4-carboximidamide
SMILES[H]/N=C(\N)C1(C)CCN(c2nc[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C11H16ClN5O/c1-11(10(13)14)2-4-17(5-3-11)8-7(12)9(18)16-6-15-8/h6H,2-5H2,1H3,(H3,13,14)(H,15,16,18)
InChIKeyZDRQQHJWRSZKOW-UHFFFAOYSA-N
XLogP0.97
TPSA98.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.74
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-4-methylpiperidine-4-carboximidamide?
The IUPAC name of 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-4-methylpiperidine-4-carboximidamide (CID 136961741) is 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-4-methylpiperidine-4-carboximidamide.
What is the SMILES notation for 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-4-methylpiperidine-4-carboximidamide?
The canonical SMILES for 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-4-methylpiperidine-4-carboximidamide is [H]/N=C(\N)C1(C)CCN(c2nc[nH]c(=O)c2Cl)CC1.
What is the InChIKey of 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-4-methylpiperidine-4-carboximidamide?
The InChIKey is ZDRQQHJWRSZKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN5O/c1-11(10(13)14)2-4-17(5-3-11)8-7(12)9(18)16-6-15-8/h6H,2-5H2,1H3,(H3,13,14)(H,15,16,18).
What are the key properties of 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-4-methylpiperidine-4-carboximidamide?
1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-4-methylpiperidine-4-carboximidamide has a molecular weight of 269.74 g/mol, XLogP of 0.97, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-4-methylpiperidine-4-carboximidamide is sourced from PubChem (CID 136961741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).