bis(N-[4-amino-2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-5-yl]-2,2-dimethylpropanamide);tetrahydrate

C28H54N10O10 — CID 139076770

IUPACbis(N-[4-amino-2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-5-yl]-2,2-dimethylpropanamide);tetrahydrate
SMILESCC(C)(C)C(=O)Nc1nc(N)c(NC(=O)C(C)(C)C)c(=O)[nH]1.CC(C)(C)C(=O)Nc1nc(N)c(NC(=O)C(C)(C)C)c(=O)[nH]1.O.O.O.O
InChIInChI=1S/2C14H23N5O3.4H2O/c2*1-13(2,3)10(21)16-7-8(15)17-12(18-9(7)20)19-11(22)14(4,5)6;;;;/h2*1-6H3,(H,16,21)(H4,15,17,18,19,20,22);4*1H2
InChIKeyUZMBQIVQOBUNDO-UHFFFAOYSA-N
MW690.80 g/mol
LogP-0.66
Rot. Bonds4

About bis(N-[4-amino-2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-5-yl]-2,2-dimethylpropanamide);tetrahydrate

bis(N-[4-amino-2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-5-yl]-2,2-dimethylpropanamide);tetrahydrate (PubChem CID 139076770) has the molecular formula C28H54N10O10 and a molecular weight of 690.80 g/mol. Its IUPAC name is bis(N-[4-amino-2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-5-yl]-2,2-dimethylpropanamide);tetrahydrate.

Molecular Properties

Compound Namebis(N-[4-amino-2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-5-yl]-2,2-dimethylpropanamide);tetrahydrate
PubChem CID139076770
Molecular FormulaC28H54N10O10
Molecular Weight690.80 g/mol
Exact Mass690.40
IUPAC Namebis(N-[4-amino-2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-5-yl]-2,2-dimethylpropanamide);tetrahydrate
SMILESCC(C)(C)C(=O)Nc1nc(N)c(NC(=O)C(C)(C)C)c(=O)[nH]1.CC(C)(C)C(=O)Nc1nc(N)c(NC(=O)C(C)(C)C)c(=O)[nH]1.O.O.O.O
InChIInChI=1S/2C14H23N5O3.4H2O/c2*1-13(2,3)10(21)16-7-8(15)17-12(18-9(7)20)19-11(22)14(4,5)6;;;;/h2*1-6H3,(H,16,21)(H4,15,17,18,19,20,22);4*1H2
InChIKeyUZMBQIVQOBUNDO-UHFFFAOYSA-N
XLogP-0.66
TPSA385.94 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.80
LogP ≤ 5-0.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bis(N-[4-amino-2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-5-yl]-2,2-dimethylpropanamide);tetrahydrate?
The IUPAC name of bis(N-[4-amino-2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-5-yl]-2,2-dimethylpropanamide);tetrahydrate (CID 139076770) is bis(N-[4-amino-2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-5-yl]-2,2-dimethylpropanamide);tetrahydrate.
What is the SMILES notation for bis(N-[4-amino-2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-5-yl]-2,2-dimethylpropanamide);tetrahydrate?
The canonical SMILES for bis(N-[4-amino-2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-5-yl]-2,2-dimethylpropanamide);tetrahydrate is CC(C)(C)C(=O)Nc1nc(N)c(NC(=O)C(C)(C)C)c(=O)[nH]1.CC(C)(C)C(=O)Nc1nc(N)c(NC(=O)C(C)(C)C)c(=O)[nH]1.O.O.O.O.
What is the InChIKey of bis(N-[4-amino-2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-5-yl]-2,2-dimethylpropanamide);tetrahydrate?
The InChIKey is UZMBQIVQOBUNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H23N5O3.4H2O/c2*1-13(2,3)10(21)16-7-8(15)17-12(18-9(7)20)19-11(22)14(4,5)6;;;;/h2*1-6H3,(H,16,21)(H4,15,17,18,19,20,22);4*1H2.
What are the key properties of bis(N-[4-amino-2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-5-yl]-2,2-dimethylpropanamide);tetrahydrate?
bis(N-[4-amino-2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-5-yl]-2,2-dimethylpropanamide);tetrahydrate has a molecular weight of 690.80 g/mol, XLogP of -0.66, 4 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[4-amino-2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-5-yl]-2,2-dimethylpropanamide);tetrahydrate is sourced from PubChem (CID 139076770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).