4,5-diamino-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one

C9H16N6O — CID 171653782

IUPAC4,5-diamino-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one
SMILESCN1CCN(c2nc(N)c(N)c(=O)[nH]2)CC1
InChIInChI=1S/C9H16N6O/c1-14-2-4-15(5-3-14)9-12-7(11)6(10)8(16)13-9/h2-5,10H2,1H3,(H3,11,12,13,16)
InChIKeyIEJLXVVBWZOORI-UHFFFAOYSA-N
MW224.27 g/mol
LogP-1.31
Rot. Bonds1

About 4,5-diamino-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one

4,5-diamino-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one (PubChem CID 171653782) has the molecular formula C9H16N6O and a molecular weight of 224.27 g/mol. Its IUPAC name is 4,5-diamino-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4,5-diamino-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one
PubChem CID171653782
Molecular FormulaC9H16N6O
Molecular Weight224.27 g/mol
Exact Mass224.14
IUPAC Name4,5-diamino-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one
SMILESCN1CCN(c2nc(N)c(N)c(=O)[nH]2)CC1
InChIInChI=1S/C9H16N6O/c1-14-2-4-15(5-3-14)9-12-7(11)6(10)8(16)13-9/h2-5,10H2,1H3,(H3,11,12,13,16)
InChIKeyIEJLXVVBWZOORI-UHFFFAOYSA-N
XLogP-1.31
TPSA104.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 5-1.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,5-diamino-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4,5-diamino-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one (CID 171653782) is 4,5-diamino-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4,5-diamino-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4,5-diamino-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one is CN1CCN(c2nc(N)c(N)c(=O)[nH]2)CC1.
What is the InChIKey of 4,5-diamino-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is IEJLXVVBWZOORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N6O/c1-14-2-4-15(5-3-14)9-12-7(11)6(10)8(16)13-9/h2-5,10H2,1H3,(H3,11,12,13,16).
What are the key properties of 4,5-diamino-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one?
4,5-diamino-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 224.27 g/mol, XLogP of -1.31, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diamino-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 171653782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).