4-amino-1-(2-aminoethyl)-7-(methylamino)-6H-pyrimido[4,5-d]pyrimidine-2,5-dione

C9H13N7O2 — CID 137143826

IUPAC4-amino-1-(2-aminoethyl)-7-(methylamino)-6H-pyrimido[4,5-d]pyrimidine-2,5-dione
SMILESCNc1nc2c(c(N)nc(=O)n2CCN)c(=O)[nH]1
InChIInChI=1S/C9H13N7O2/c1-12-8-14-6-4(7(17)15-8)5(11)13-9(18)16(6)3-2-10/h2-3,10H2,1H3,(H2,11,13,18)(H2,12,14,15,17)
InChIKeyUKDOZFFXVBXTGP-UHFFFAOYSA-N
MW251.25 g/mol
LogP-1.94
Rot. Bonds3

About 4-amino-1-(2-aminoethyl)-7-(methylamino)-6H-pyrimido[4,5-d]pyrimidine-2,5-dione

4-amino-1-(2-aminoethyl)-7-(methylamino)-6H-pyrimido[4,5-d]pyrimidine-2,5-dione (PubChem CID 137143826) has the molecular formula C9H13N7O2 and a molecular weight of 251.25 g/mol. Its IUPAC name is 4-amino-1-(2-aminoethyl)-7-(methylamino)-6H-pyrimido[4,5-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name4-amino-1-(2-aminoethyl)-7-(methylamino)-6H-pyrimido[4,5-d]pyrimidine-2,5-dione
PubChem CID137143826
Molecular FormulaC9H13N7O2
Molecular Weight251.25 g/mol
Exact Mass251.11
IUPAC Name4-amino-1-(2-aminoethyl)-7-(methylamino)-6H-pyrimido[4,5-d]pyrimidine-2,5-dione
SMILESCNc1nc2c(c(N)nc(=O)n2CCN)c(=O)[nH]1
InChIInChI=1S/C9H13N7O2/c1-12-8-14-6-4(7(17)15-8)5(11)13-9(18)16(6)3-2-10/h2-3,10H2,1H3,(H2,11,13,18)(H2,12,14,15,17)
InChIKeyUKDOZFFXVBXTGP-UHFFFAOYSA-N
XLogP-1.94
TPSA144.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 5-1.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2-aminoethyl)-7-(methylamino)-6H-pyrimido[4,5-d]pyrimidine-2,5-dione?
The IUPAC name of 4-amino-1-(2-aminoethyl)-7-(methylamino)-6H-pyrimido[4,5-d]pyrimidine-2,5-dione (CID 137143826) is 4-amino-1-(2-aminoethyl)-7-(methylamino)-6H-pyrimido[4,5-d]pyrimidine-2,5-dione.
What is the SMILES notation for 4-amino-1-(2-aminoethyl)-7-(methylamino)-6H-pyrimido[4,5-d]pyrimidine-2,5-dione?
The canonical SMILES for 4-amino-1-(2-aminoethyl)-7-(methylamino)-6H-pyrimido[4,5-d]pyrimidine-2,5-dione is CNc1nc2c(c(N)nc(=O)n2CCN)c(=O)[nH]1.
What is the InChIKey of 4-amino-1-(2-aminoethyl)-7-(methylamino)-6H-pyrimido[4,5-d]pyrimidine-2,5-dione?
The InChIKey is UKDOZFFXVBXTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N7O2/c1-12-8-14-6-4(7(17)15-8)5(11)13-9(18)16(6)3-2-10/h2-3,10H2,1H3,(H2,11,13,18)(H2,12,14,15,17).
What are the key properties of 4-amino-1-(2-aminoethyl)-7-(methylamino)-6H-pyrimido[4,5-d]pyrimidine-2,5-dione?
4-amino-1-(2-aminoethyl)-7-(methylamino)-6H-pyrimido[4,5-d]pyrimidine-2,5-dione has a molecular weight of 251.25 g/mol, XLogP of -1.94, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2-aminoethyl)-7-(methylamino)-6H-pyrimido[4,5-d]pyrimidine-2,5-dione is sourced from PubChem (CID 137143826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).