6-amino-2-[2-[bis(2-aminoethyl)amino]ethylamino]-3-methyl-5-nitropyrimidin-4-one

C11H22N8O3 — CID 102161023

IUPAC6-amino-2-[2-[bis(2-aminoethyl)amino]ethylamino]-3-methyl-5-nitropyrimidin-4-one
SMILESCn1c(NCCN(CCN)CCN)nc(N)c([N+](=O)[O-])c1=O
InChIInChI=1S/C11H22N8O3/c1-17-10(20)8(19(21)22)9(14)16-11(17)15-4-7-18(5-2-12)6-3-13/h2-7,12-14H2,1H3,(H,15,16)
InChIKeyYAHJXBBLDIPBGX-UHFFFAOYSA-N
MW314.35 g/mol
LogP-2.10
Rot. Bonds9

About 6-amino-2-[2-[bis(2-aminoethyl)amino]ethylamino]-3-methyl-5-nitropyrimidin-4-one

6-amino-2-[2-[bis(2-aminoethyl)amino]ethylamino]-3-methyl-5-nitropyrimidin-4-one (PubChem CID 102161023) has the molecular formula C11H22N8O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 6-amino-2-[2-[bis(2-aminoethyl)amino]ethylamino]-3-methyl-5-nitropyrimidin-4-one.

Molecular Properties

Compound Name6-amino-2-[2-[bis(2-aminoethyl)amino]ethylamino]-3-methyl-5-nitropyrimidin-4-one
PubChem CID102161023
Molecular FormulaC11H22N8O3
Molecular Weight314.35 g/mol
Exact Mass314.18
IUPAC Name6-amino-2-[2-[bis(2-aminoethyl)amino]ethylamino]-3-methyl-5-nitropyrimidin-4-one
SMILESCn1c(NCCN(CCN)CCN)nc(N)c([N+](=O)[O-])c1=O
InChIInChI=1S/C11H22N8O3/c1-17-10(20)8(19(21)22)9(14)16-11(17)15-4-7-18(5-2-12)6-3-13/h2-7,12-14H2,1H3,(H,15,16)
InChIKeyYAHJXBBLDIPBGX-UHFFFAOYSA-N
XLogP-2.10
TPSA171.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 5-2.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[2-[bis(2-aminoethyl)amino]ethylamino]-3-methyl-5-nitropyrimidin-4-one?
The IUPAC name of 6-amino-2-[2-[bis(2-aminoethyl)amino]ethylamino]-3-methyl-5-nitropyrimidin-4-one (CID 102161023) is 6-amino-2-[2-[bis(2-aminoethyl)amino]ethylamino]-3-methyl-5-nitropyrimidin-4-one.
What is the SMILES notation for 6-amino-2-[2-[bis(2-aminoethyl)amino]ethylamino]-3-methyl-5-nitropyrimidin-4-one?
The canonical SMILES for 6-amino-2-[2-[bis(2-aminoethyl)amino]ethylamino]-3-methyl-5-nitropyrimidin-4-one is Cn1c(NCCN(CCN)CCN)nc(N)c([N+](=O)[O-])c1=O.
What is the InChIKey of 6-amino-2-[2-[bis(2-aminoethyl)amino]ethylamino]-3-methyl-5-nitropyrimidin-4-one?
The InChIKey is YAHJXBBLDIPBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N8O3/c1-17-10(20)8(19(21)22)9(14)16-11(17)15-4-7-18(5-2-12)6-3-13/h2-7,12-14H2,1H3,(H,15,16).
What are the key properties of 6-amino-2-[2-[bis(2-aminoethyl)amino]ethylamino]-3-methyl-5-nitropyrimidin-4-one?
6-amino-2-[2-[bis(2-aminoethyl)amino]ethylamino]-3-methyl-5-nitropyrimidin-4-one has a molecular weight of 314.35 g/mol, XLogP of -2.10, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[2-[bis(2-aminoethyl)amino]ethylamino]-3-methyl-5-nitropyrimidin-4-one is sourced from PubChem (CID 102161023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).