4-(3-chlorophenoxy)-N,N-diethyl-2-phenylpyrimidine-5-carboxamide

C21H20ClN3O2 — CID 42670094

IUPAC4-(3-chlorophenoxy)-N,N-diethyl-2-phenylpyrimidine-5-carboxamide
SMILESCCN(CC)C(=O)c1cnc(-c2ccccc2)nc1Oc1cccc(Cl)c1
InChIInChI=1S/C21H20ClN3O2/c1-3-25(4-2)21(26)18-14-23-19(15-9-6-5-7-10-15)24-20(18)27-17-12-8-11-16(22)13-17/h5-14H,3-4H2,1-2H3
InChIKeyCRTMXMYZWXOVRV-UHFFFAOYSA-N
MW381.86 g/mol
LogP5.07
Rot. Bonds6

About 4-(3-chlorophenoxy)-N,N-diethyl-2-phenylpyrimidine-5-carboxamide

4-(3-chlorophenoxy)-N,N-diethyl-2-phenylpyrimidine-5-carboxamide (PubChem CID 42670094) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is 4-(3-chlorophenoxy)-N,N-diethyl-2-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(3-chlorophenoxy)-N,N-diethyl-2-phenylpyrimidine-5-carboxamide
PubChem CID42670094
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name4-(3-chlorophenoxy)-N,N-diethyl-2-phenylpyrimidine-5-carboxamide
SMILESCCN(CC)C(=O)c1cnc(-c2ccccc2)nc1Oc1cccc(Cl)c1
InChIInChI=1S/C21H20ClN3O2/c1-3-25(4-2)21(26)18-14-23-19(15-9-6-5-7-10-15)24-20(18)27-17-12-8-11-16(22)13-17/h5-14H,3-4H2,1-2H3
InChIKeyCRTMXMYZWXOVRV-UHFFFAOYSA-N
XLogP5.07
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.86
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenoxy)-N,N-diethyl-2-phenylpyrimidine-5-carboxamide?
The IUPAC name of 4-(3-chlorophenoxy)-N,N-diethyl-2-phenylpyrimidine-5-carboxamide (CID 42670094) is 4-(3-chlorophenoxy)-N,N-diethyl-2-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-(3-chlorophenoxy)-N,N-diethyl-2-phenylpyrimidine-5-carboxamide?
The canonical SMILES for 4-(3-chlorophenoxy)-N,N-diethyl-2-phenylpyrimidine-5-carboxamide is CCN(CC)C(=O)c1cnc(-c2ccccc2)nc1Oc1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenoxy)-N,N-diethyl-2-phenylpyrimidine-5-carboxamide?
The InChIKey is CRTMXMYZWXOVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c1-3-25(4-2)21(26)18-14-23-19(15-9-6-5-7-10-15)24-20(18)27-17-12-8-11-16(22)13-17/h5-14H,3-4H2,1-2H3.
What are the key properties of 4-(3-chlorophenoxy)-N,N-diethyl-2-phenylpyrimidine-5-carboxamide?
4-(3-chlorophenoxy)-N,N-diethyl-2-phenylpyrimidine-5-carboxamide has a molecular weight of 381.86 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenoxy)-N,N-diethyl-2-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 42670094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).