1-(2-amino-4-methylpyrimidin-5-yl)-3-methyl-2-(pentylamino)butan-1-one;hydrate

C15H28N4O2 — CID 174832618

IUPAC1-(2-amino-4-methylpyrimidin-5-yl)-3-methyl-2-(pentylamino)butan-1-one;hydrate
SMILESCCCCCNC(C(=O)c1cnc(N)nc1C)C(C)C.O
InChIInChI=1S/C15H26N4O.H2O/c1-5-6-7-8-17-13(10(2)3)14(20)12-9-18-15(16)19-11(12)4;/h9-10,13,17H,5-8H2,1-4H3,(H2,16,18,19);1H2
InChIKeyIBDHMHKYWFJROC-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.53
Rot. Bonds8

About 1-(2-amino-4-methylpyrimidin-5-yl)-3-methyl-2-(pentylamino)butan-1-one;hydrate

1-(2-amino-4-methylpyrimidin-5-yl)-3-methyl-2-(pentylamino)butan-1-one;hydrate (PubChem CID 174832618) has the molecular formula C15H28N4O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-(2-amino-4-methylpyrimidin-5-yl)-3-methyl-2-(pentylamino)butan-1-one;hydrate.

Molecular Properties

Compound Name1-(2-amino-4-methylpyrimidin-5-yl)-3-methyl-2-(pentylamino)butan-1-one;hydrate
PubChem CID174832618
Molecular FormulaC15H28N4O2
Molecular Weight296.41 g/mol
Exact Mass296.22
IUPAC Name1-(2-amino-4-methylpyrimidin-5-yl)-3-methyl-2-(pentylamino)butan-1-one;hydrate
SMILESCCCCCNC(C(=O)c1cnc(N)nc1C)C(C)C.O
InChIInChI=1S/C15H26N4O.H2O/c1-5-6-7-8-17-13(10(2)3)14(20)12-9-18-15(16)19-11(12)4;/h9-10,13,17H,5-8H2,1-4H3,(H2,16,18,19);1H2
InChIKeyIBDHMHKYWFJROC-UHFFFAOYSA-N
XLogP1.53
TPSA112.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-methylpyrimidin-5-yl)-3-methyl-2-(pentylamino)butan-1-one;hydrate?
The IUPAC name of 1-(2-amino-4-methylpyrimidin-5-yl)-3-methyl-2-(pentylamino)butan-1-one;hydrate (CID 174832618) is 1-(2-amino-4-methylpyrimidin-5-yl)-3-methyl-2-(pentylamino)butan-1-one;hydrate.
What is the SMILES notation for 1-(2-amino-4-methylpyrimidin-5-yl)-3-methyl-2-(pentylamino)butan-1-one;hydrate?
The canonical SMILES for 1-(2-amino-4-methylpyrimidin-5-yl)-3-methyl-2-(pentylamino)butan-1-one;hydrate is CCCCCNC(C(=O)c1cnc(N)nc1C)C(C)C.O.
What is the InChIKey of 1-(2-amino-4-methylpyrimidin-5-yl)-3-methyl-2-(pentylamino)butan-1-one;hydrate?
The InChIKey is IBDHMHKYWFJROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O.H2O/c1-5-6-7-8-17-13(10(2)3)14(20)12-9-18-15(16)19-11(12)4;/h9-10,13,17H,5-8H2,1-4H3,(H2,16,18,19);1H2.
What are the key properties of 1-(2-amino-4-methylpyrimidin-5-yl)-3-methyl-2-(pentylamino)butan-1-one;hydrate?
1-(2-amino-4-methylpyrimidin-5-yl)-3-methyl-2-(pentylamino)butan-1-one;hydrate has a molecular weight of 296.41 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-methylpyrimidin-5-yl)-3-methyl-2-(pentylamino)butan-1-one;hydrate is sourced from PubChem (CID 174832618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).