1-[2-(aminomethyl)pyrimidin-4-yl]-3-methyl-2-(pentylamino)butan-1-one

C15H26N4O — CID 175314076

IUPAC1-[2-(aminomethyl)pyrimidin-4-yl]-3-methyl-2-(pentylamino)butan-1-one
SMILESCCCCCNC(C(=O)c1ccnc(CN)n1)C(C)C
InChIInChI=1S/C15H26N4O/c1-4-5-6-8-18-14(11(2)3)15(20)12-7-9-17-13(10-16)19-12/h7,9,11,14,18H,4-6,8,10,16H2,1-3H3
InChIKeyLFFKDEVGWRMARC-UHFFFAOYSA-N
MW278.40 g/mol
LogP1.92
Rot. Bonds9

About 1-[2-(aminomethyl)pyrimidin-4-yl]-3-methyl-2-(pentylamino)butan-1-one

1-[2-(aminomethyl)pyrimidin-4-yl]-3-methyl-2-(pentylamino)butan-1-one (PubChem CID 175314076) has the molecular formula C15H26N4O and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrimidin-4-yl]-3-methyl-2-(pentylamino)butan-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrimidin-4-yl]-3-methyl-2-(pentylamino)butan-1-one
PubChem CID175314076
Molecular FormulaC15H26N4O
Molecular Weight278.40 g/mol
Exact Mass278.21
IUPAC Name1-[2-(aminomethyl)pyrimidin-4-yl]-3-methyl-2-(pentylamino)butan-1-one
SMILESCCCCCNC(C(=O)c1ccnc(CN)n1)C(C)C
InChIInChI=1S/C15H26N4O/c1-4-5-6-8-18-14(11(2)3)15(20)12-7-9-17-13(10-16)19-12/h7,9,11,14,18H,4-6,8,10,16H2,1-3H3
InChIKeyLFFKDEVGWRMARC-UHFFFAOYSA-N
XLogP1.92
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.92
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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Related Compounds

2-amino-1-[2-(aminomethyl)pyrimidin-4-yl]-3-hydroxybutan-1-one
CID 174876938
1-[2-(aminomethyl)pyrimidin-4-yl]-3-methyl-2-[(2-methylpropan-2-yl)oxyamino]pentan-1-one
CID 175068918
1-(2-amino-4-methylpyrimidin-5-yl)-3-methyl-2-(pentylamino)butan-1-one
CID 174832619
1-(2-amino-4-methylpyrimidin-5-yl)-3-methyl-2-(pentylamino)butan-1-one;hydrate
CID 174832618
3-methyl-2-(pentylamino)butanamide
CID 103914102
(2S)-3-methyl-2-(tetradecylamino)butanamide
CID 54544525
methyl 2-(dodecylamino)-3-methylbutanoate
CID 63402058
2-[2-[5-[[1-(2-carbamoylphenyl)-3-methyl-1-oxobutan-2-yl]amino]pentylamino]-3-methylbutanoyl]benzamide
CID 71117452
ethyl 3-methyl-2-(2-methylpyrimidine-4-carbonyl)butanoate
CID 113329644
2-(2-methylpropyl)pyrimidine-4-carboxylic acid
CID 62749024
N-pentyl-2-propan-2-yl-1,3-thiazole-4-carboxamide
CID 110694251
N-[3-methyl-2-[12-[[3-methyl-1-oxo-1-(pyridine-4-carbonylamino)butan-2-yl]amino]dodecylamino]butanoyl]pyridine-4-carboxamide
CID 123670207

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrimidin-4-yl]-3-methyl-2-(pentylamino)butan-1-one?
The IUPAC name of 1-[2-(aminomethyl)pyrimidin-4-yl]-3-methyl-2-(pentylamino)butan-1-one (CID 175314076) is 1-[2-(aminomethyl)pyrimidin-4-yl]-3-methyl-2-(pentylamino)butan-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)pyrimidin-4-yl]-3-methyl-2-(pentylamino)butan-1-one?
The canonical SMILES for 1-[2-(aminomethyl)pyrimidin-4-yl]-3-methyl-2-(pentylamino)butan-1-one is CCCCCNC(C(=O)c1ccnc(CN)n1)C(C)C.
What is the InChIKey of 1-[2-(aminomethyl)pyrimidin-4-yl]-3-methyl-2-(pentylamino)butan-1-one?
The InChIKey is LFFKDEVGWRMARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O/c1-4-5-6-8-18-14(11(2)3)15(20)12-7-9-17-13(10-16)19-12/h7,9,11,14,18H,4-6,8,10,16H2,1-3H3.
What are the key properties of 1-[2-(aminomethyl)pyrimidin-4-yl]-3-methyl-2-(pentylamino)butan-1-one?
1-[2-(aminomethyl)pyrimidin-4-yl]-3-methyl-2-(pentylamino)butan-1-one has a molecular weight of 278.40 g/mol, XLogP of 1.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)pyrimidin-4-yl]-3-methyl-2-(pentylamino)butan-1-one is sourced from PubChem (CID 175314076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).