bis(4-amino-2-(dimethylamino)-1H-pyrimidin-6-one);hydrate

C12H22N8O3 — CID 137297588

IUPACbis(4-amino-2-(dimethylamino)-1H-pyrimidin-6-one);hydrate
SMILESCN(C)c1nc(N)cc(=O)[nH]1.CN(C)c1nc(N)cc(=O)[nH]1.O
InChIInChI=1S/2C6H10N4O.H2O/c2*1-10(2)6-8-4(7)3-5(11)9-6;/h2*3H,1-2H3,(H3,7,8,9,11);1H2
InChIKeyKIFRWQVMCYDYPS-UHFFFAOYSA-N
MW326.36 g/mol
LogP-1.99
Rot. Bonds2

About bis(4-amino-2-(dimethylamino)-1H-pyrimidin-6-one);hydrate

bis(4-amino-2-(dimethylamino)-1H-pyrimidin-6-one);hydrate (PubChem CID 137297588) has the molecular formula C12H22N8O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is bis(4-amino-2-(dimethylamino)-1H-pyrimidin-6-one);hydrate.

Molecular Properties

Compound Namebis(4-amino-2-(dimethylamino)-1H-pyrimidin-6-one);hydrate
PubChem CID137297588
Molecular FormulaC12H22N8O3
Molecular Weight326.36 g/mol
Exact Mass326.18
IUPAC Namebis(4-amino-2-(dimethylamino)-1H-pyrimidin-6-one);hydrate
SMILESCN(C)c1nc(N)cc(=O)[nH]1.CN(C)c1nc(N)cc(=O)[nH]1.O
InChIInChI=1S/2C6H10N4O.H2O/c2*1-10(2)6-8-4(7)3-5(11)9-6;/h2*3H,1-2H3,(H3,7,8,9,11);1H2
InChIKeyKIFRWQVMCYDYPS-UHFFFAOYSA-N
XLogP-1.99
TPSA181.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 5-1.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(4-amino-2-(dimethylamino)-1H-pyrimidin-6-one);hydrate?
The IUPAC name of bis(4-amino-2-(dimethylamino)-1H-pyrimidin-6-one);hydrate (CID 137297588) is bis(4-amino-2-(dimethylamino)-1H-pyrimidin-6-one);hydrate.
What is the SMILES notation for bis(4-amino-2-(dimethylamino)-1H-pyrimidin-6-one);hydrate?
The canonical SMILES for bis(4-amino-2-(dimethylamino)-1H-pyrimidin-6-one);hydrate is CN(C)c1nc(N)cc(=O)[nH]1.CN(C)c1nc(N)cc(=O)[nH]1.O.
What is the InChIKey of bis(4-amino-2-(dimethylamino)-1H-pyrimidin-6-one);hydrate?
The InChIKey is KIFRWQVMCYDYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H10N4O.H2O/c2*1-10(2)6-8-4(7)3-5(11)9-6;/h2*3H,1-2H3,(H3,7,8,9,11);1H2.
What are the key properties of bis(4-amino-2-(dimethylamino)-1H-pyrimidin-6-one);hydrate?
bis(4-amino-2-(dimethylamino)-1H-pyrimidin-6-one);hydrate has a molecular weight of 326.36 g/mol, XLogP of -1.99, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-amino-2-(dimethylamino)-1H-pyrimidin-6-one);hydrate is sourced from PubChem (CID 137297588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).