[(2S)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]-[2-[(5-propylpyrimidin-2-yl)amino]ethyl]azanium

C18H25Cl2N4O2+ — CID 7176695

IUPAC[(2S)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]-[2-[(5-propylpyrimidin-2-yl)amino]ethyl]azanium
SMILESCCCc1cnc(NCC[NH2+]C[C@H](O)COc2ccc(Cl)c(Cl)c2)nc1
InChIInChI=1S/C18H24Cl2N4O2/c1-2-3-13-9-23-18(24-10-13)22-7-6-21-11-14(25)12-26-15-4-5-16(19)17(20)8-15/h4-5,8-10,14,21,25H,2-3,6-7,11-12H2,1H3,(H,22,23,24)/p+1/t14-/m0/s1
InChIKeyKYRVIANWYTYSDU-AWEZNQCLSA-O
MW400.33 g/mol
LogP2.15
Rot. Bonds11

About [(2S)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]-[2-[(5-propylpyrimidin-2-yl)amino]ethyl]azanium

[(2S)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]-[2-[(5-propylpyrimidin-2-yl)amino]ethyl]azanium (PubChem CID 7176695) has the molecular formula C18H25Cl2N4O2+ and a molecular weight of 400.33 g/mol. Its IUPAC name is [(2S)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]-[2-[(5-propylpyrimidin-2-yl)amino]ethyl]azanium.

Molecular Properties

Compound Name[(2S)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]-[2-[(5-propylpyrimidin-2-yl)amino]ethyl]azanium
PubChem CID7176695
Molecular FormulaC18H25Cl2N4O2+
Molecular Weight400.33 g/mol
Exact Mass399.13
IUPAC Name[(2S)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]-[2-[(5-propylpyrimidin-2-yl)amino]ethyl]azanium
SMILESCCCc1cnc(NCC[NH2+]C[C@H](O)COc2ccc(Cl)c(Cl)c2)nc1
InChIInChI=1S/C18H24Cl2N4O2/c1-2-3-13-9-23-18(24-10-13)22-7-6-21-11-14(25)12-26-15-4-5-16(19)17(20)8-15/h4-5,8-10,14,21,25H,2-3,6-7,11-12H2,1H3,(H,22,23,24)/p+1/t14-/m0/s1
InChIKeyKYRVIANWYTYSDU-AWEZNQCLSA-O
XLogP2.15
TPSA83.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]-[2-[(5-propylpyrimidin-2-yl)amino]ethyl]azanium with MolForge

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Related Compounds

[(2R)-2-hydroxy-3-phenoxypropyl]-[2-[(5-propylpyrimidin-2-yl)amino]ethyl]azanium
CID 7176713
(2S)-1-(3,4-dichlorophenoxy)-3-[2-[(5-propylpyrimidin-2-yl)amino]ethylamino]propan-2-ol
CID 7176696
1-(3,4-dichlorophenoxy)-3-(4-propan-2-ylanilino)propan-2-ol
CID 2725828
1-(but-3-yn-2-ylamino)-3-(3,4-dichlorophenoxy)propan-2-ol
CID 114416471
3-(3,4-dichlorophenoxy)propane-1,2-diol
CID 78931944
1-(3,4-dichlorophenoxy)-3-(2-methylpropoxyamino)propan-2-ol
CID 82715506
tert-butyl-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]azanium
CID 4151647
1-(3,4-dichlorophenoxy)-3-[(2,2-dimethylcyclopropyl)amino]propan-2-ol
CID 61223730
1-(3,4-dichlorophenoxy)-3-(3-methylbut-2-enylamino)propan-2-ol
CID 106188238
3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methylsulfanylbutan-1-ol
CID 106160479
1-(4-chloro-3-methylphenoxy)-3-(ethylamino)propan-2-ol
CID 43166207
1-(4-chlorophenoxy)-3-(3,4-dichloroanilino)propan-2-ol
CID 63488455

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]-[2-[(5-propylpyrimidin-2-yl)amino]ethyl]azanium?
The IUPAC name of [(2S)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]-[2-[(5-propylpyrimidin-2-yl)amino]ethyl]azanium (CID 7176695) is [(2S)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]-[2-[(5-propylpyrimidin-2-yl)amino]ethyl]azanium.
What is the SMILES notation for [(2S)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]-[2-[(5-propylpyrimidin-2-yl)amino]ethyl]azanium?
The canonical SMILES for [(2S)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]-[2-[(5-propylpyrimidin-2-yl)amino]ethyl]azanium is CCCc1cnc(NCC[NH2+]C[C@H](O)COc2ccc(Cl)c(Cl)c2)nc1.
What is the InChIKey of [(2S)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]-[2-[(5-propylpyrimidin-2-yl)amino]ethyl]azanium?
The InChIKey is KYRVIANWYTYSDU-AWEZNQCLSA-O. The full InChI is InChI=1S/C18H24Cl2N4O2/c1-2-3-13-9-23-18(24-10-13)22-7-6-21-11-14(25)12-26-15-4-5-16(19)17(20)8-15/h4-5,8-10,14,21,25H,2-3,6-7,11-12H2,1H3,(H,22,23,24)/p+1/t14-/m0/s1.
What are the key properties of [(2S)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]-[2-[(5-propylpyrimidin-2-yl)amino]ethyl]azanium?
[(2S)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]-[2-[(5-propylpyrimidin-2-yl)amino]ethyl]azanium has a molecular weight of 400.33 g/mol, XLogP of 2.15, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]-[2-[(5-propylpyrimidin-2-yl)amino]ethyl]azanium is sourced from PubChem (CID 7176695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).