(1-aminoethylideneamino) 2,4,6-trimethoxypyrimidine-5-carboxylate

C10H14N4O5 — CID 175527608

IUPAC(1-aminoethylideneamino) 2,4,6-trimethoxypyrimidine-5-carboxylate
SMILESCOc1nc(OC)c(C(=O)ON=C(C)N)c(OC)n1
InChIInChI=1S/C10H14N4O5/c1-5(11)14-19-9(15)6-7(16-2)12-10(18-4)13-8(6)17-3/h1-4H3,(H2,11,14)
InChIKeyNPBHRQPFHZCYRX-UHFFFAOYSA-N
MW270.25 g/mol
LogP-0.05
Rot. Bonds5

About (1-aminoethylideneamino) 2,4,6-trimethoxypyrimidine-5-carboxylate

(1-aminoethylideneamino) 2,4,6-trimethoxypyrimidine-5-carboxylate (PubChem CID 175527608) has the molecular formula C10H14N4O5 and a molecular weight of 270.25 g/mol. Its IUPAC name is (1-aminoethylideneamino) 2,4,6-trimethoxypyrimidine-5-carboxylate.

Molecular Properties

Compound Name(1-aminoethylideneamino) 2,4,6-trimethoxypyrimidine-5-carboxylate
PubChem CID175527608
Molecular FormulaC10H14N4O5
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name(1-aminoethylideneamino) 2,4,6-trimethoxypyrimidine-5-carboxylate
SMILESCOc1nc(OC)c(C(=O)ON=C(C)N)c(OC)n1
InChIInChI=1S/C10H14N4O5/c1-5(11)14-19-9(15)6-7(16-2)12-10(18-4)13-8(6)17-3/h1-4H3,(H2,11,14)
InChIKeyNPBHRQPFHZCYRX-UHFFFAOYSA-N
XLogP-0.05
TPSA118.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 11701146
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CID 13264363
CID 13264363
CID 15264074
CID 15264074
CID 45094268
CID 45094268
CID 45094269
CID 45094269
CID 45117376
CID 45117376
CID 69557497
CID 69557497
CID 69558461
CID 69558461
CID 69558549
CID 69558549

Frequently Asked Questions

What is the IUPAC name of (1-aminoethylideneamino) 2,4,6-trimethoxypyrimidine-5-carboxylate?
The IUPAC name of (1-aminoethylideneamino) 2,4,6-trimethoxypyrimidine-5-carboxylate (CID 175527608) is (1-aminoethylideneamino) 2,4,6-trimethoxypyrimidine-5-carboxylate.
What is the SMILES notation for (1-aminoethylideneamino) 2,4,6-trimethoxypyrimidine-5-carboxylate?
The canonical SMILES for (1-aminoethylideneamino) 2,4,6-trimethoxypyrimidine-5-carboxylate is COc1nc(OC)c(C(=O)ON=C(C)N)c(OC)n1.
What is the InChIKey of (1-aminoethylideneamino) 2,4,6-trimethoxypyrimidine-5-carboxylate?
The InChIKey is NPBHRQPFHZCYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O5/c1-5(11)14-19-9(15)6-7(16-2)12-10(18-4)13-8(6)17-3/h1-4H3,(H2,11,14).
What are the key properties of (1-aminoethylideneamino) 2,4,6-trimethoxypyrimidine-5-carboxylate?
(1-aminoethylideneamino) 2,4,6-trimethoxypyrimidine-5-carboxylate has a molecular weight of 270.25 g/mol, XLogP of -0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-aminoethylideneamino) 2,4,6-trimethoxypyrimidine-5-carboxylate is sourced from PubChem (CID 175527608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).