N-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-4-pyrimidin-5-ylbenzamide

C20H18ClN5O2 — CID 134801267

IUPACN-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-4-pyrimidin-5-ylbenzamide
SMILESO=C(NCCNC(=O)c1ccc(-c2cncnc2)cc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN5O2/c21-17-5-7-18(8-6-17)26-20(28)25-10-9-24-19(27)15-3-1-14(2-4-15)16-11-22-13-23-12-16/h1-8,11-13H,9-10H2,(H,24,27)(H2,25,26,28)
InChIKeyNWOMUHLQQLKQTE-UHFFFAOYSA-N
MW395.85 g/mol
LogP3.35
Rot. Bonds6

About N-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-4-pyrimidin-5-ylbenzamide

N-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-4-pyrimidin-5-ylbenzamide (PubChem CID 134801267) has the molecular formula C20H18ClN5O2 and a molecular weight of 395.85 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-4-pyrimidin-5-ylbenzamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-4-pyrimidin-5-ylbenzamide
PubChem CID134801267
Molecular FormulaC20H18ClN5O2
Molecular Weight395.85 g/mol
Exact Mass395.11
IUPAC NameN-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-4-pyrimidin-5-ylbenzamide
SMILESO=C(NCCNC(=O)c1ccc(-c2cncnc2)cc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN5O2/c21-17-5-7-18(8-6-17)26-20(28)25-10-9-24-19(27)15-3-1-14(2-4-15)16-11-22-13-23-12-16/h1-8,11-13H,9-10H2,(H,24,27)(H2,25,26,28)
InChIKeyNWOMUHLQQLKQTE-UHFFFAOYSA-N
XLogP3.35
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-4-pyrimidin-5-ylbenzamide?
The IUPAC name of N-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-4-pyrimidin-5-ylbenzamide (CID 134801267) is N-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-4-pyrimidin-5-ylbenzamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-4-pyrimidin-5-ylbenzamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-4-pyrimidin-5-ylbenzamide is O=C(NCCNC(=O)c1ccc(-c2cncnc2)cc1)Nc1ccc(Cl)cc1.
What is the InChIKey of N-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-4-pyrimidin-5-ylbenzamide?
The InChIKey is NWOMUHLQQLKQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O2/c21-17-5-7-18(8-6-17)26-20(28)25-10-9-24-19(27)15-3-1-14(2-4-15)16-11-22-13-23-12-16/h1-8,11-13H,9-10H2,(H,24,27)(H2,25,26,28).
What are the key properties of N-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-4-pyrimidin-5-ylbenzamide?
N-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-4-pyrimidin-5-ylbenzamide has a molecular weight of 395.85 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-4-pyrimidin-5-ylbenzamide is sourced from PubChem (CID 134801267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).