N-butyl-5-[(1S)-1-phenylethoxy]pyrimidin-4-amine

C16H21N3O — CID 134569132

IUPACN-butyl-5-[(1S)-1-phenylethoxy]pyrimidin-4-amine
SMILESCCCCNc1ncncc1O[C@@H](C)c1ccccc1
InChIInChI=1S/C16H21N3O/c1-3-4-10-18-16-15(11-17-12-19-16)20-13(2)14-8-6-5-7-9-14/h5-9,11-13H,3-4,10H2,1-2H3,(H,17,18,19)/t13-/m0/s1
InChIKeyOAWKMFMNYFSOMM-ZDUSSCGKSA-N
MW271.36 g/mol
LogP3.83
Rot. Bonds7

About N-butyl-5-[(1S)-1-phenylethoxy]pyrimidin-4-amine

N-butyl-5-[(1S)-1-phenylethoxy]pyrimidin-4-amine (PubChem CID 134569132) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is N-butyl-5-[(1S)-1-phenylethoxy]pyrimidin-4-amine.

Molecular Properties

Compound NameN-butyl-5-[(1S)-1-phenylethoxy]pyrimidin-4-amine
PubChem CID134569132
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC NameN-butyl-5-[(1S)-1-phenylethoxy]pyrimidin-4-amine
SMILESCCCCNc1ncncc1O[C@@H](C)c1ccccc1
InChIInChI=1S/C16H21N3O/c1-3-4-10-18-16-15(11-17-12-19-16)20-13(2)14-8-6-5-7-9-14/h5-9,11-13H,3-4,10H2,1-2H3,(H,17,18,19)/t13-/m0/s1
InChIKeyOAWKMFMNYFSOMM-ZDUSSCGKSA-N
XLogP3.83
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-butyl-5-[(1S)-1-phenylethoxy]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-5-(3-pyridin-4-ylpropoxy)pyrimidin-4-amine
CID 134568908
N-butyl-5-iodopyrimidin-4-amine
CID 65418648
N-butyl-5-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methoxy]pyrimidin-4-amine
CID 134569096
N-[2-(2-adamantyloxy)ethyl]-3-(1-phenylethoxy)pyridin-2-amine
CID 123470032
4-N-benzhydryl-6-N-hexadecyl-5-nitropyrimidine-4,6-diamine
CID 23494495
N-[(1R)-1-phenylethyl]heptan-1-amine
CID 14866487
6-N-butyl-4-N-methyl-4-N-phenylpyrimidine-4,5,6-triamine
CID 19134824
N-[[5-(1-phenylethoxy)pyrazin-2-yl]methyl]propan-1-amine
CID 107381438
N-(2-chloroethyl)-5-methoxypyrimidin-4-amine
CID 130543427
6-(4-benzhydrylpiperazin-1-yl)-4-N-butylpyrimidine-4,5-diamine
CID 19134793
N-(1-phenylethyl)octadecan-1-amine;hydrochloride
CID 173151807
4-N-hexyl-5-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 80836424

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-[(1S)-1-phenylethoxy]pyrimidin-4-amine?
The IUPAC name of N-butyl-5-[(1S)-1-phenylethoxy]pyrimidin-4-amine (CID 134569132) is N-butyl-5-[(1S)-1-phenylethoxy]pyrimidin-4-amine.
What is the SMILES notation for N-butyl-5-[(1S)-1-phenylethoxy]pyrimidin-4-amine?
The canonical SMILES for N-butyl-5-[(1S)-1-phenylethoxy]pyrimidin-4-amine is CCCCNc1ncncc1O[C@@H](C)c1ccccc1.
What is the InChIKey of N-butyl-5-[(1S)-1-phenylethoxy]pyrimidin-4-amine?
The InChIKey is OAWKMFMNYFSOMM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N3O/c1-3-4-10-18-16-15(11-17-12-19-16)20-13(2)14-8-6-5-7-9-14/h5-9,11-13H,3-4,10H2,1-2H3,(H,17,18,19)/t13-/m0/s1.
What are the key properties of N-butyl-5-[(1S)-1-phenylethoxy]pyrimidin-4-amine?
N-butyl-5-[(1S)-1-phenylethoxy]pyrimidin-4-amine has a molecular weight of 271.36 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[(1S)-1-phenylethoxy]pyrimidin-4-amine is sourced from PubChem (CID 134569132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).