5-nitro-4-(2-piperidin-1-ylethylamino)-1H-pyrimidin-6-one

C11H17N5O3 — CID 135765616

IUPAC5-nitro-4-(2-piperidin-1-ylethylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCN2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N5O3/c17-11-9(16(18)19)10(13-8-14-11)12-4-7-15-5-2-1-3-6-15/h8H,1-7H2,(H2,12,13,14,17)
InChIKeyMRWKECNQAHFHLF-UHFFFAOYSA-N
MW267.29 g/mol
LogP0.58
Rot. Bonds5

About 5-nitro-4-(2-piperidin-1-ylethylamino)-1H-pyrimidin-6-one

5-nitro-4-(2-piperidin-1-ylethylamino)-1H-pyrimidin-6-one (PubChem CID 135765616) has the molecular formula C11H17N5O3 and a molecular weight of 267.29 g/mol. Its IUPAC name is 5-nitro-4-(2-piperidin-1-ylethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-nitro-4-(2-piperidin-1-ylethylamino)-1H-pyrimidin-6-one
PubChem CID135765616
Molecular FormulaC11H17N5O3
Molecular Weight267.29 g/mol
Exact Mass267.13
IUPAC Name5-nitro-4-(2-piperidin-1-ylethylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCN2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N5O3/c17-11-9(16(18)19)10(13-8-14-11)12-4-7-15-5-2-1-3-6-15/h8H,1-7H2,(H2,12,13,14,17)
InChIKeyMRWKECNQAHFHLF-UHFFFAOYSA-N
XLogP0.58
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-4-(2-piperidin-1-ylethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-nitro-4-(2-piperidin-1-ylethylamino)-1H-pyrimidin-6-one (CID 135765616) is 5-nitro-4-(2-piperidin-1-ylethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-nitro-4-(2-piperidin-1-ylethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-nitro-4-(2-piperidin-1-ylethylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NCCN2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-4-(2-piperidin-1-ylethylamino)-1H-pyrimidin-6-one?
The InChIKey is MRWKECNQAHFHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3/c17-11-9(16(18)19)10(13-8-14-11)12-4-7-15-5-2-1-3-6-15/h8H,1-7H2,(H2,12,13,14,17).
What are the key properties of 5-nitro-4-(2-piperidin-1-ylethylamino)-1H-pyrimidin-6-one?
5-nitro-4-(2-piperidin-1-ylethylamino)-1H-pyrimidin-6-one has a molecular weight of 267.29 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-(2-piperidin-1-ylethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 135765616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).