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

C18H24Cl2N4O2 — CID 2796064

IUPAC1-(3,4-dichlorophenoxy)-3-[2-[(5-propylpyrimidin-2-yl)amino]ethylamino]propan-2-ol
SMILESCCCc1cnc(NCCNCC(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)
InChIKeyKYRVIANWYTYSDU-UHFFFAOYSA-N
MW399.32 g/mol
LogP3.18
Rot. Bonds11

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

1-(3,4-dichlorophenoxy)-3-[2-[(5-propylpyrimidin-2-yl)amino]ethylamino]propan-2-ol (PubChem CID 2796064) has the molecular formula C18H24Cl2N4O2 and a molecular weight of 399.32 g/mol. Its IUPAC name is 1-(3,4-dichlorophenoxy)-3-[2-[(5-propylpyrimidin-2-yl)amino]ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dichlorophenoxy)-3-[2-[(5-propylpyrimidin-2-yl)amino]ethylamino]propan-2-ol
PubChem CID2796064
Molecular FormulaC18H24Cl2N4O2
Molecular Weight399.32 g/mol
Exact Mass398.13
IUPAC Name1-(3,4-dichlorophenoxy)-3-[2-[(5-propylpyrimidin-2-yl)amino]ethylamino]propan-2-ol
SMILESCCCc1cnc(NCCNCC(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)
InChIKeyKYRVIANWYTYSDU-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenoxy)-3-[2-[(5-propylpyrimidin-2-yl)amino]ethylamino]propan-2-ol?
The IUPAC name of 1-(3,4-dichlorophenoxy)-3-[2-[(5-propylpyrimidin-2-yl)amino]ethylamino]propan-2-ol (CID 2796064) is 1-(3,4-dichlorophenoxy)-3-[2-[(5-propylpyrimidin-2-yl)amino]ethylamino]propan-2-ol.
What is the SMILES notation for 1-(3,4-dichlorophenoxy)-3-[2-[(5-propylpyrimidin-2-yl)amino]ethylamino]propan-2-ol?
The canonical SMILES for 1-(3,4-dichlorophenoxy)-3-[2-[(5-propylpyrimidin-2-yl)amino]ethylamino]propan-2-ol is CCCc1cnc(NCCNCC(O)COc2ccc(Cl)c(Cl)c2)nc1.
What is the InChIKey of 1-(3,4-dichlorophenoxy)-3-[2-[(5-propylpyrimidin-2-yl)amino]ethylamino]propan-2-ol?
The InChIKey is KYRVIANWYTYSDU-UHFFFAOYSA-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).
What are the key properties of 1-(3,4-dichlorophenoxy)-3-[2-[(5-propylpyrimidin-2-yl)amino]ethylamino]propan-2-ol?
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 1-(3,4-dichlorophenoxy)-3-[2-[(5-propylpyrimidin-2-yl)amino]ethylamino]propan-2-ol is sourced from PubChem (CID 2796064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).