(carbamoylamino) pyrimidine-5-carboxylate

C6H6N4O3 — CID 174908847

IUPAC(carbamoylamino) pyrimidine-5-carboxylate
SMILESNC(=O)NOC(=O)c1cncnc1
InChIInChI=1S/C6H6N4O3/c7-6(12)10-13-5(11)4-1-8-3-9-2-4/h1-3H,(H3,7,10,12)
InChIKeyNFGCUDXRFGHSJO-UHFFFAOYSA-N
MW182.14 g/mol
LogP-0.78
Rot. Bonds1

About (carbamoylamino) pyrimidine-5-carboxylate

(carbamoylamino) pyrimidine-5-carboxylate (PubChem CID 174908847) has the molecular formula C6H6N4O3 and a molecular weight of 182.14 g/mol. Its IUPAC name is (carbamoylamino) pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(carbamoylamino) pyrimidine-5-carboxylate
PubChem CID174908847
Molecular FormulaC6H6N4O3
Molecular Weight182.14 g/mol
Exact Mass182.04
IUPAC Name(carbamoylamino) pyrimidine-5-carboxylate
SMILESNC(=O)NOC(=O)c1cncnc1
InChIInChI=1S/C6H6N4O3/c7-6(12)10-13-5(11)4-1-8-3-9-2-4/h1-3H,(H3,7,10,12)
InChIKeyNFGCUDXRFGHSJO-UHFFFAOYSA-N
XLogP-0.78
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (carbamoylamino) pyrimidine-5-carboxylate?
The IUPAC name of (carbamoylamino) pyrimidine-5-carboxylate (CID 174908847) is (carbamoylamino) pyrimidine-5-carboxylate.
What is the SMILES notation for (carbamoylamino) pyrimidine-5-carboxylate?
The canonical SMILES for (carbamoylamino) pyrimidine-5-carboxylate is NC(=O)NOC(=O)c1cncnc1.
What is the InChIKey of (carbamoylamino) pyrimidine-5-carboxylate?
The InChIKey is NFGCUDXRFGHSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O3/c7-6(12)10-13-5(11)4-1-8-3-9-2-4/h1-3H,(H3,7,10,12).
What are the key properties of (carbamoylamino) pyrimidine-5-carboxylate?
(carbamoylamino) pyrimidine-5-carboxylate has a molecular weight of 182.14 g/mol, XLogP of -0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (carbamoylamino) pyrimidine-5-carboxylate is sourced from PubChem (CID 174908847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).