heptyl [(2-oxo-1H-pyrimidin-6-yl)amino] carbonate

C12H19N3O4 — CID 130409232

IUPACheptyl [(2-oxo-1H-pyrimidin-6-yl)amino] carbonate
SMILESCCCCCCCOC(=O)ONc1ccnc(=O)[nH]1
InChIInChI=1S/C12H19N3O4/c1-2-3-4-5-6-9-18-12(17)19-15-10-7-8-13-11(16)14-10/h7-8H,2-6,9H2,1H3,(H2,13,14,15,16)
InChIKeyAPIWITCHLKHJCL-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.22
Rot. Bonds8

About heptyl [(2-oxo-1H-pyrimidin-6-yl)amino] carbonate

heptyl [(2-oxo-1H-pyrimidin-6-yl)amino] carbonate (PubChem CID 130409232) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is heptyl [(2-oxo-1H-pyrimidin-6-yl)amino] carbonate.

Molecular Properties

Compound Nameheptyl [(2-oxo-1H-pyrimidin-6-yl)amino] carbonate
PubChem CID130409232
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Nameheptyl [(2-oxo-1H-pyrimidin-6-yl)amino] carbonate
SMILESCCCCCCCOC(=O)ONc1ccnc(=O)[nH]1
InChIInChI=1S/C12H19N3O4/c1-2-3-4-5-6-9-18-12(17)19-15-10-7-8-13-11(16)14-10/h7-8H,2-6,9H2,1H3,(H2,13,14,15,16)
InChIKeyAPIWITCHLKHJCL-UHFFFAOYSA-N
XLogP2.22
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(pentylamino)butoxyamino]-1H-pyrimidin-2-one
CID 151594374
heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
N-(2-oxo-1H-pyrimidin-6-yl)-2-propylpentanamide
CID 154512190
chloro hexyl carbonate
CID 90046740
azane;dioctyl carbonate
CID 174626203
azane;methyl tetradecyl carbonate
CID 118914581
hexoxycarbonyl hexyl carbonate
CID 18974231
6-(aminomethylamino)-1H-pyrimidin-2-one
CID 150921149
5-butoxycarbonyloxypentyl butyl carbonate
CID 91694808

Frequently Asked Questions

What is the IUPAC name of heptyl [(2-oxo-1H-pyrimidin-6-yl)amino] carbonate?
The IUPAC name of heptyl [(2-oxo-1H-pyrimidin-6-yl)amino] carbonate (CID 130409232) is heptyl [(2-oxo-1H-pyrimidin-6-yl)amino] carbonate.
What is the SMILES notation for heptyl [(2-oxo-1H-pyrimidin-6-yl)amino] carbonate?
The canonical SMILES for heptyl [(2-oxo-1H-pyrimidin-6-yl)amino] carbonate is CCCCCCCOC(=O)ONc1ccnc(=O)[nH]1.
What is the InChIKey of heptyl [(2-oxo-1H-pyrimidin-6-yl)amino] carbonate?
The InChIKey is APIWITCHLKHJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-2-3-4-5-6-9-18-12(17)19-15-10-7-8-13-11(16)14-10/h7-8H,2-6,9H2,1H3,(H2,13,14,15,16).
What are the key properties of heptyl [(2-oxo-1H-pyrimidin-6-yl)amino] carbonate?
heptyl [(2-oxo-1H-pyrimidin-6-yl)amino] carbonate has a molecular weight of 269.30 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl [(2-oxo-1H-pyrimidin-6-yl)amino] carbonate is sourced from PubChem (CID 130409232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).