ethyl 2,4-diamino-1H-pyrimidine-2-carboxylate

C7H12N4O2 — CID 151157470

IUPACethyl 2,4-diamino-1H-pyrimidine-2-carboxylate
SMILESCCOC(=O)C1(N)N=C(N)C=CN1
InChIInChI=1S/C7H12N4O2/c1-2-13-6(12)7(9)10-4-3-5(8)11-7/h3-4,10H,2,9H2,1H3,(H2,8,11)
InChIKeyMZNUZLBPOSKJCO-UHFFFAOYSA-N
MW184.20 g/mol
LogP-1.36
Rot. Bonds2

About ethyl 2,4-diamino-1H-pyrimidine-2-carboxylate

ethyl 2,4-diamino-1H-pyrimidine-2-carboxylate (PubChem CID 151157470) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is ethyl 2,4-diamino-1H-pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-diamino-1H-pyrimidine-2-carboxylate
PubChem CID151157470
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC Nameethyl 2,4-diamino-1H-pyrimidine-2-carboxylate
SMILESCCOC(=O)C1(N)N=C(N)C=CN1
InChIInChI=1S/C7H12N4O2/c1-2-13-6(12)7(9)10-4-3-5(8)11-7/h3-4,10H,2,9H2,1H3,(H2,8,11)
InChIKeyMZNUZLBPOSKJCO-UHFFFAOYSA-N
XLogP-1.36
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-(4-amino-2-oxopyrimidin-1-yl)acetate
CID 53910024
Ethyl 1,2-dihydropyrimidine-2-carboxylate
CID 130412496
ethyl 4-amino-2-chloro-1H-pyrimidine-2-carboxylate
CID 141257034
2,4-diamino-1H-pyrimidine-2-carboxylic acid
CID 152754687

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-diamino-1H-pyrimidine-2-carboxylate?
The IUPAC name of ethyl 2,4-diamino-1H-pyrimidine-2-carboxylate (CID 151157470) is ethyl 2,4-diamino-1H-pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 2,4-diamino-1H-pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 2,4-diamino-1H-pyrimidine-2-carboxylate is CCOC(=O)C1(N)N=C(N)C=CN1.
What is the InChIKey of ethyl 2,4-diamino-1H-pyrimidine-2-carboxylate?
The InChIKey is MZNUZLBPOSKJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2/c1-2-13-6(12)7(9)10-4-3-5(8)11-7/h3-4,10H,2,9H2,1H3,(H2,8,11).
What are the key properties of ethyl 2,4-diamino-1H-pyrimidine-2-carboxylate?
ethyl 2,4-diamino-1H-pyrimidine-2-carboxylate has a molecular weight of 184.20 g/mol, XLogP of -1.36, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-diamino-1H-pyrimidine-2-carboxylate is sourced from PubChem (CID 151157470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).