N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]pyrimidin-2-amine

C17H20Cl2N4O — CID 22322206

IUPACN-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]pyrimidin-2-amine
SMILESClc1ccc(OC2CCN(CCNc3ncccn3)CC2)cc1Cl
InChIInChI=1S/C17H20Cl2N4O/c18-15-3-2-14(12-16(15)19)24-13-4-9-23(10-5-13)11-8-22-17-20-6-1-7-21-17/h1-3,6-7,12-13H,4-5,8-11H2,(H,20,21,22)
InChIKeyANTCGVOAMRTSJJ-UHFFFAOYSA-N
MW367.28 g/mol
LogP3.74
Rot. Bonds6

About N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]pyrimidin-2-amine

N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]pyrimidin-2-amine (PubChem CID 22322206) has the molecular formula C17H20Cl2N4O and a molecular weight of 367.28 g/mol. Its IUPAC name is N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]pyrimidin-2-amine
PubChem CID22322206
Molecular FormulaC17H20Cl2N4O
Molecular Weight367.28 g/mol
Exact Mass366.10
IUPAC NameN-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]pyrimidin-2-amine
SMILESClc1ccc(OC2CCN(CCNc3ncccn3)CC2)cc1Cl
InChIInChI=1S/C17H20Cl2N4O/c18-15-3-2-14(12-16(15)19)24-13-4-9-23(10-5-13)11-8-22-17-20-6-1-7-21-17/h1-3,6-7,12-13H,4-5,8-11H2,(H,20,21,22)
InChIKeyANTCGVOAMRTSJJ-UHFFFAOYSA-N
XLogP3.74
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]pyrimidin-2-amine?
The IUPAC name of N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]pyrimidin-2-amine (CID 22322206) is N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]pyrimidin-2-amine.
What is the SMILES notation for N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]pyrimidin-2-amine?
The canonical SMILES for N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]pyrimidin-2-amine is Clc1ccc(OC2CCN(CCNc3ncccn3)CC2)cc1Cl.
What is the InChIKey of N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]pyrimidin-2-amine?
The InChIKey is ANTCGVOAMRTSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N4O/c18-15-3-2-14(12-16(15)19)24-13-4-9-23(10-5-13)11-8-22-17-20-6-1-7-21-17/h1-3,6-7,12-13H,4-5,8-11H2,(H,20,21,22).
What are the key properties of N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]pyrimidin-2-amine?
N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]pyrimidin-2-amine has a molecular weight of 367.28 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]pyrimidin-2-amine is sourced from PubChem (CID 22322206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).