5-(2-chloro-4-methoxyphenyl)-3,6-diethyl-N-[4-(3-fluoropropoxy)oxolan-3-yl]pyrazin-2-amine

C22H29ClFN3O3 — CID 10127318

IUPAC5-(2-chloro-4-methoxyphenyl)-3,6-diethyl-N-[4-(3-fluoropropoxy)oxolan-3-yl]pyrazin-2-amine
SMILESCCc1nc(-c2ccc(OC)cc2Cl)c(CC)nc1NC1COCC1OCCCF
InChIInChI=1S/C22H29ClFN3O3/c1-4-17-21(15-8-7-14(28-3)11-16(15)23)25-18(5-2)22(26-17)27-19-12-29-13-20(19)30-10-6-9-24/h7-8,11,19-20H,4-6,9-10,12-13H2,1-3H3,(H,26,27)
InChIKeyMCXYXQXXHKKAHD-UHFFFAOYSA-N
MW437.94 g/mol
LogP4.49
Rot. Bonds10

About 5-(2-chloro-4-methoxyphenyl)-3,6-diethyl-N-[4-(3-fluoropropoxy)oxolan-3-yl]pyrazin-2-amine

5-(2-chloro-4-methoxyphenyl)-3,6-diethyl-N-[4-(3-fluoropropoxy)oxolan-3-yl]pyrazin-2-amine (PubChem CID 10127318) has the molecular formula C22H29ClFN3O3 and a molecular weight of 437.94 g/mol. Its IUPAC name is 5-(2-chloro-4-methoxyphenyl)-3,6-diethyl-N-[4-(3-fluoropropoxy)oxolan-3-yl]pyrazin-2-amine.

Molecular Properties

Compound Name5-(2-chloro-4-methoxyphenyl)-3,6-diethyl-N-[4-(3-fluoropropoxy)oxolan-3-yl]pyrazin-2-amine
PubChem CID10127318
Molecular FormulaC22H29ClFN3O3
Molecular Weight437.94 g/mol
Exact Mass437.19
IUPAC Name5-(2-chloro-4-methoxyphenyl)-3,6-diethyl-N-[4-(3-fluoropropoxy)oxolan-3-yl]pyrazin-2-amine
SMILESCCc1nc(-c2ccc(OC)cc2Cl)c(CC)nc1NC1COCC1OCCCF
InChIInChI=1S/C22H29ClFN3O3/c1-4-17-21(15-8-7-14(28-3)11-16(15)23)25-18(5-2)22(26-17)27-19-12-29-13-20(19)30-10-6-9-24/h7-8,11,19-20H,4-6,9-10,12-13H2,1-3H3,(H,26,27)
InChIKeyMCXYXQXXHKKAHD-UHFFFAOYSA-N
XLogP4.49
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.94
LogP ≤ 54.49
H-Bond Donors ≤ 51
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 5-(2-chloro-4-methoxyphenyl)-3,6-diethyl-N-[4-(3-fluoropropoxy)oxolan-3-yl]pyrazin-2-amine?
The IUPAC name of 5-(2-chloro-4-methoxyphenyl)-3,6-diethyl-N-[4-(3-fluoropropoxy)oxolan-3-yl]pyrazin-2-amine (CID 10127318) is 5-(2-chloro-4-methoxyphenyl)-3,6-diethyl-N-[4-(3-fluoropropoxy)oxolan-3-yl]pyrazin-2-amine.
What is the SMILES notation for 5-(2-chloro-4-methoxyphenyl)-3,6-diethyl-N-[4-(3-fluoropropoxy)oxolan-3-yl]pyrazin-2-amine?
The canonical SMILES for 5-(2-chloro-4-methoxyphenyl)-3,6-diethyl-N-[4-(3-fluoropropoxy)oxolan-3-yl]pyrazin-2-amine is CCc1nc(-c2ccc(OC)cc2Cl)c(CC)nc1NC1COCC1OCCCF.
What is the InChIKey of 5-(2-chloro-4-methoxyphenyl)-3,6-diethyl-N-[4-(3-fluoropropoxy)oxolan-3-yl]pyrazin-2-amine?
The InChIKey is MCXYXQXXHKKAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClFN3O3/c1-4-17-21(15-8-7-14(28-3)11-16(15)23)25-18(5-2)22(26-17)27-19-12-29-13-20(19)30-10-6-9-24/h7-8,11,19-20H,4-6,9-10,12-13H2,1-3H3,(H,26,27).
What are the key properties of 5-(2-chloro-4-methoxyphenyl)-3,6-diethyl-N-[4-(3-fluoropropoxy)oxolan-3-yl]pyrazin-2-amine?
5-(2-chloro-4-methoxyphenyl)-3,6-diethyl-N-[4-(3-fluoropropoxy)oxolan-3-yl]pyrazin-2-amine has a molecular weight of 437.94 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-methoxyphenyl)-3,6-diethyl-N-[4-(3-fluoropropoxy)oxolan-3-yl]pyrazin-2-amine is sourced from PubChem (CID 10127318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).