4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;4-ethylpiperazine-1-carboxamide

C24H27ClN6O3 — CID 69195192

IUPAC4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;4-ethylpiperazine-1-carboxamide
SMILESCCN1CCN(C(N)=O)CC1.O=C(O)c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C17H12ClN3O2.C7H15N3O/c18-13-5-1-11(2-6-13)15-9-10-19-17(21-15)20-14-7-3-12(4-8-14)16(22)23;1-2-9-3-5-10(6-4-9)7(8)11/h1-10H,(H,22,23)(H,19,20,21);2-6H2,1H3,(H2,8,11)
InChIKeyDQYGYWUDXWRVMY-UHFFFAOYSA-N
MW482.97 g/mol
LogP3.94
Rot. Bonds5

About 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;4-ethylpiperazine-1-carboxamide

4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;4-ethylpiperazine-1-carboxamide (PubChem CID 69195192) has the molecular formula C24H27ClN6O3 and a molecular weight of 482.97 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;4-ethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;4-ethylpiperazine-1-carboxamide
PubChem CID69195192
Molecular FormulaC24H27ClN6O3
Molecular Weight482.97 g/mol
Exact Mass482.18
IUPAC Name4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;4-ethylpiperazine-1-carboxamide
SMILESCCN1CCN(C(N)=O)CC1.O=C(O)c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C17H12ClN3O2.C7H15N3O/c18-13-5-1-11(2-6-13)15-9-10-19-17(21-15)20-14-7-3-12(4-8-14)16(22)23;1-2-9-3-5-10(6-4-9)7(8)11/h1-10H,(H,22,23)(H,19,20,21);2-6H2,1H3,(H2,8,11)
InChIKeyDQYGYWUDXWRVMY-UHFFFAOYSA-N
XLogP3.94
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;4-ethylpiperazine-1-carboxamide?
The IUPAC name of 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;4-ethylpiperazine-1-carboxamide (CID 69195192) is 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;4-ethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;4-ethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;4-ethylpiperazine-1-carboxamide is CCN1CCN(C(N)=O)CC1.O=C(O)c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;4-ethylpiperazine-1-carboxamide?
The InChIKey is DQYGYWUDXWRVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O2.C7H15N3O/c18-13-5-1-11(2-6-13)15-9-10-19-17(21-15)20-14-7-3-12(4-8-14)16(22)23;1-2-9-3-5-10(6-4-9)7(8)11/h1-10H,(H,22,23)(H,19,20,21);2-6H2,1H3,(H2,8,11).
What are the key properties of 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;4-ethylpiperazine-1-carboxamide?
4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;4-ethylpiperazine-1-carboxamide has a molecular weight of 482.97 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;4-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 69195192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).