(2S)-1-(3,4-dichlorophenoxy)-3-[2-[(5-propylpyrimidin-2-yl)amino]ethylamino]propan-2-ol

C18H24Cl2N4O2 — CID 7176696

IUPAC(2S)-1-(3,4-dichlorophenoxy)-3-[2-[(5-propylpyrimidin-2-yl)amino]ethylamino]propan-2-ol
SMILESCCCc1cnc(NCCNC[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)/t14-/m0/s1
InChIKeyKYRVIANWYTYSDU-AWEZNQCLSA-N
MW399.32 g/mol
LogP3.18
Rot. Bonds11

About (2S)-1-(3,4-dichlorophenoxy)-3-[2-[(5-propylpyrimidin-2-yl)amino]ethylamino]propan-2-ol

(2S)-1-(3,4-dichlorophenoxy)-3-[2-[(5-propylpyrimidin-2-yl)amino]ethylamino]propan-2-ol (PubChem CID 7176696) has the molecular formula C18H24Cl2N4O2 and a molecular weight of 399.32 g/mol. Its IUPAC name is (2S)-1-(3,4-dichlorophenoxy)-3-[2-[(5-propylpyrimidin-2-yl)amino]ethylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3,4-dichlorophenoxy)-3-[2-[(5-propylpyrimidin-2-yl)amino]ethylamino]propan-2-ol
PubChem CID7176696
Molecular FormulaC18H24Cl2N4O2
Molecular Weight399.32 g/mol
Exact Mass398.13
IUPAC Name(2S)-1-(3,4-dichlorophenoxy)-3-[2-[(5-propylpyrimidin-2-yl)amino]ethylamino]propan-2-ol
SMILESCCCc1cnc(NCCNC[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)/t14-/m0/s1
InChIKeyKYRVIANWYTYSDU-AWEZNQCLSA-N
XLogP3.18
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]-[2-[(5-propylpyrimidin-2-yl)amino]ethyl]azanium
CID 7176695
1-(3-aminopropylamino)-3-(3,4-dichlorophenoxy)propan-2-ol
CID 62275385
N-[2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]acetamide
CID 60632295
(2R)-1-(butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol
CID 7013121
1-(3,4-dichlorophenoxy)-3-(3-methylbut-2-enylamino)propan-2-ol
CID 106188238
1-(4-chloro-3-methylphenoxy)-3-(ethylamino)propan-2-ol
CID 43166207
3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]propanamide
CID 54938962
1-(ethylamino)-3-(4-propylphenoxy)propan-2-ol
CID 62548727
2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl carbamate
CID 83209571
[(2R)-2-hydroxy-3-phenoxypropyl]-[2-[(5-propylpyrimidin-2-yl)amino]ethyl]azanium
CID 7176713
4-[(2S)-3-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropoxy]-2-fluorophenol
CID 67249841
4-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]-3,3-dimethylbutan-1-ol
CID 106146498

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-dichlorophenoxy)-3-[2-[(5-propylpyrimidin-2-yl)amino]ethylamino]propan-2-ol?
The IUPAC name of (2S)-1-(3,4-dichlorophenoxy)-3-[2-[(5-propylpyrimidin-2-yl)amino]ethylamino]propan-2-ol (CID 7176696) is (2S)-1-(3,4-dichlorophenoxy)-3-[2-[(5-propylpyrimidin-2-yl)amino]ethylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-(3,4-dichlorophenoxy)-3-[2-[(5-propylpyrimidin-2-yl)amino]ethylamino]propan-2-ol?
The canonical SMILES for (2S)-1-(3,4-dichlorophenoxy)-3-[2-[(5-propylpyrimidin-2-yl)amino]ethylamino]propan-2-ol is CCCc1cnc(NCCNC[C@H](O)COc2ccc(Cl)c(Cl)c2)nc1.
What is the InChIKey of (2S)-1-(3,4-dichlorophenoxy)-3-[2-[(5-propylpyrimidin-2-yl)amino]ethylamino]propan-2-ol?
The InChIKey is KYRVIANWYTYSDU-AWEZNQCLSA-N. 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)/t14-/m0/s1.
What are the key properties of (2S)-1-(3,4-dichlorophenoxy)-3-[2-[(5-propylpyrimidin-2-yl)amino]ethylamino]propan-2-ol?
(2S)-1-(3,4-dichlorophenoxy)-3-[2-[(5-propylpyrimidin-2-yl)amino]ethylamino]propan-2-ol has a molecular weight of 399.32 g/mol, XLogP of 3.18, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-dichlorophenoxy)-3-[2-[(5-propylpyrimidin-2-yl)amino]ethylamino]propan-2-ol is sourced from PubChem (CID 7176696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).