[(2R)-2-hydroxy-3-phenoxypropyl]-[2-[(5-propylpyrimidin-2-yl)amino]ethyl]azanium

C18H27N4O2+ — CID 7176713

IUPAC[(2R)-2-hydroxy-3-phenoxypropyl]-[2-[(5-propylpyrimidin-2-yl)amino]ethyl]azanium
SMILESCCCc1cnc(NCC[NH2+]C[C@@H](O)COc2ccccc2)nc1
InChIInChI=1S/C18H26N4O2/c1-2-6-15-11-21-18(22-12-15)20-10-9-19-13-16(23)14-24-17-7-4-3-5-8-17/h3-5,7-8,11-12,16,19,23H,2,6,9-10,13-14H2,1H3,(H,20,21,22)/p+1/t16-/m1/s1
InChIKeyZOMPBDDUTRBQLP-MRXNPFEDSA-O
MW331.44 g/mol
LogP0.84
Rot. Bonds11

About [(2R)-2-hydroxy-3-phenoxypropyl]-[2-[(5-propylpyrimidin-2-yl)amino]ethyl]azanium

[(2R)-2-hydroxy-3-phenoxypropyl]-[2-[(5-propylpyrimidin-2-yl)amino]ethyl]azanium (PubChem CID 7176713) has the molecular formula C18H27N4O2+ and a molecular weight of 331.44 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-phenoxypropyl]-[2-[(5-propylpyrimidin-2-yl)amino]ethyl]azanium.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-phenoxypropyl]-[2-[(5-propylpyrimidin-2-yl)amino]ethyl]azanium
PubChem CID7176713
Molecular FormulaC18H27N4O2+
Molecular Weight331.44 g/mol
Exact Mass331.21
IUPAC Name[(2R)-2-hydroxy-3-phenoxypropyl]-[2-[(5-propylpyrimidin-2-yl)amino]ethyl]azanium
SMILESCCCc1cnc(NCC[NH2+]C[C@@H](O)COc2ccccc2)nc1
InChIInChI=1S/C18H26N4O2/c1-2-6-15-11-21-18(22-12-15)20-10-9-19-13-16(23)14-24-17-7-4-3-5-8-17/h3-5,7-8,11-12,16,19,23H,2,6,9-10,13-14H2,1H3,(H,20,21,22)/p+1/t16-/m1/s1
InChIKeyZOMPBDDUTRBQLP-MRXNPFEDSA-O
XLogP0.84
TPSA83.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-2-hydroxy-3-phenoxypropyl]-[2-[(5-propylpyrimidin-2-yl)amino]ethyl]azanium with MolForge

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Related Compounds

[(2S)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]-[2-[(5-propylpyrimidin-2-yl)amino]ethyl]azanium
CID 7176695
[(2S)-2-hydroxy-3-phenoxypropyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]azanium
CID 7176595
[(2S)-2-hydroxy-3-(4-propylphenoxy)propyl]-[(1R)-1-phenylethyl]azanium
CID 6957345
(2S)-1-(3,4-dichlorophenoxy)-3-[2-[(5-propylpyrimidin-2-yl)amino]ethylamino]propan-2-ol
CID 7176696
2-phenoxy-1-(4-propylphenyl)ethanol
CID 54943234
(4-chlorophenyl)methyl-[(2R)-2-hydroxy-3-phenoxypropyl]azanium
CID 2077749
2-phenoxy-1-(3-propylphenyl)ethanol
CID 116543555
ethane;2-methylpropane;tris(3-phenoxypropane-1,2-diol);propane
CID 162110653
(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464
1-phenoxyheptan-2-ol
CID 12731443
1-(3-methylpentan-3-ylamino)-3-phenoxypropan-2-ol
CID 113253719
1-(ethylamino)-3-(4-propylphenoxy)propan-2-ol
CID 62548727

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-phenoxypropyl]-[2-[(5-propylpyrimidin-2-yl)amino]ethyl]azanium?
The IUPAC name of [(2R)-2-hydroxy-3-phenoxypropyl]-[2-[(5-propylpyrimidin-2-yl)amino]ethyl]azanium (CID 7176713) is [(2R)-2-hydroxy-3-phenoxypropyl]-[2-[(5-propylpyrimidin-2-yl)amino]ethyl]azanium.
What is the SMILES notation for [(2R)-2-hydroxy-3-phenoxypropyl]-[2-[(5-propylpyrimidin-2-yl)amino]ethyl]azanium?
The canonical SMILES for [(2R)-2-hydroxy-3-phenoxypropyl]-[2-[(5-propylpyrimidin-2-yl)amino]ethyl]azanium is CCCc1cnc(NCC[NH2+]C[C@@H](O)COc2ccccc2)nc1.
What is the InChIKey of [(2R)-2-hydroxy-3-phenoxypropyl]-[2-[(5-propylpyrimidin-2-yl)amino]ethyl]azanium?
The InChIKey is ZOMPBDDUTRBQLP-MRXNPFEDSA-O. The full InChI is InChI=1S/C18H26N4O2/c1-2-6-15-11-21-18(22-12-15)20-10-9-19-13-16(23)14-24-17-7-4-3-5-8-17/h3-5,7-8,11-12,16,19,23H,2,6,9-10,13-14H2,1H3,(H,20,21,22)/p+1/t16-/m1/s1.
What are the key properties of [(2R)-2-hydroxy-3-phenoxypropyl]-[2-[(5-propylpyrimidin-2-yl)amino]ethyl]azanium?
[(2R)-2-hydroxy-3-phenoxypropyl]-[2-[(5-propylpyrimidin-2-yl)amino]ethyl]azanium has a molecular weight of 331.44 g/mol, XLogP of 0.84, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-3-phenoxypropyl]-[2-[(5-propylpyrimidin-2-yl)amino]ethyl]azanium is sourced from PubChem (CID 7176713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).