4-chloro-6-methylpyrimidine-2-carboxamide;2-[[2-(3-phenoxyphenyl)acetyl]amino]pentanoic acid

C25H27ClN4O5 — CID 87768630

IUPAC4-chloro-6-methylpyrimidine-2-carboxamide;2-[[2-(3-phenoxyphenyl)acetyl]amino]pentanoic acid
SMILESCCCC(NC(=O)Cc1cccc(Oc2ccccc2)c1)C(=O)O.Cc1cc(Cl)nc(C(N)=O)n1
InChIInChI=1S/C19H21NO4.C6H6ClN3O/c1-2-7-17(19(22)23)20-18(21)13-14-8-6-11-16(12-14)24-15-9-4-3-5-10-15;1-3-2-4(7)10-6(9-3)5(8)11/h3-6,8-12,17H,2,7,13H2,1H3,(H,20,21)(H,22,23);2H,1H3,(H2,8,11)
InChIKeySKHRONIFCABOJJ-UHFFFAOYSA-N
MW498.97 g/mol
LogP3.93
Rot. Bonds9

About 4-chloro-6-methylpyrimidine-2-carboxamide;2-[[2-(3-phenoxyphenyl)acetyl]amino]pentanoic acid

4-chloro-6-methylpyrimidine-2-carboxamide;2-[[2-(3-phenoxyphenyl)acetyl]amino]pentanoic acid (PubChem CID 87768630) has the molecular formula C25H27ClN4O5 and a molecular weight of 498.97 g/mol. Its IUPAC name is 4-chloro-6-methylpyrimidine-2-carboxamide;2-[[2-(3-phenoxyphenyl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-chloro-6-methylpyrimidine-2-carboxamide;2-[[2-(3-phenoxyphenyl)acetyl]amino]pentanoic acid
PubChem CID87768630
Molecular FormulaC25H27ClN4O5
Molecular Weight498.97 g/mol
Exact Mass498.17
IUPAC Name4-chloro-6-methylpyrimidine-2-carboxamide;2-[[2-(3-phenoxyphenyl)acetyl]amino]pentanoic acid
SMILESCCCC(NC(=O)Cc1cccc(Oc2ccccc2)c1)C(=O)O.Cc1cc(Cl)nc(C(N)=O)n1
InChIInChI=1S/C19H21NO4.C6H6ClN3O/c1-2-7-17(19(22)23)20-18(21)13-14-8-6-11-16(12-14)24-15-9-4-3-5-10-15;1-3-2-4(7)10-6(9-3)5(8)11/h3-6,8-12,17H,2,7,13H2,1H3,(H,20,21)(H,22,23);2H,1H3,(H2,8,11)
InChIKeySKHRONIFCABOJJ-UHFFFAOYSA-N
XLogP3.93
TPSA144.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.97
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-methylpyrimidine-2-carboxamide;2-[[2-(3-phenoxyphenyl)acetyl]amino]pentanoic acid?
The IUPAC name of 4-chloro-6-methylpyrimidine-2-carboxamide;2-[[2-(3-phenoxyphenyl)acetyl]amino]pentanoic acid (CID 87768630) is 4-chloro-6-methylpyrimidine-2-carboxamide;2-[[2-(3-phenoxyphenyl)acetyl]amino]pentanoic acid.
What is the SMILES notation for 4-chloro-6-methylpyrimidine-2-carboxamide;2-[[2-(3-phenoxyphenyl)acetyl]amino]pentanoic acid?
The canonical SMILES for 4-chloro-6-methylpyrimidine-2-carboxamide;2-[[2-(3-phenoxyphenyl)acetyl]amino]pentanoic acid is CCCC(NC(=O)Cc1cccc(Oc2ccccc2)c1)C(=O)O.Cc1cc(Cl)nc(C(N)=O)n1.
What is the InChIKey of 4-chloro-6-methylpyrimidine-2-carboxamide;2-[[2-(3-phenoxyphenyl)acetyl]amino]pentanoic acid?
The InChIKey is SKHRONIFCABOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4.C6H6ClN3O/c1-2-7-17(19(22)23)20-18(21)13-14-8-6-11-16(12-14)24-15-9-4-3-5-10-15;1-3-2-4(7)10-6(9-3)5(8)11/h3-6,8-12,17H,2,7,13H2,1H3,(H,20,21)(H,22,23);2H,1H3,(H2,8,11).
What are the key properties of 4-chloro-6-methylpyrimidine-2-carboxamide;2-[[2-(3-phenoxyphenyl)acetyl]amino]pentanoic acid?
4-chloro-6-methylpyrimidine-2-carboxamide;2-[[2-(3-phenoxyphenyl)acetyl]amino]pentanoic acid has a molecular weight of 498.97 g/mol, XLogP of 3.93, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-methylpyrimidine-2-carboxamide;2-[[2-(3-phenoxyphenyl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 87768630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).