N-[2-(4-chloroanilino)-2-oxoethyl]-3-(pyrimidin-2-ylamino)propanamide

C15H16ClN5O2 — CID 47070475

IUPACN-[2-(4-chloroanilino)-2-oxoethyl]-3-(pyrimidin-2-ylamino)propanamide
SMILESO=C(CCNc1ncccn1)NCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H16ClN5O2/c16-11-2-4-12(5-3-11)21-14(23)10-20-13(22)6-9-19-15-17-7-1-8-18-15/h1-5,7-8H,6,9-10H2,(H,20,22)(H,21,23)(H,17,18,19)
InChIKeyDUVSMDMRCFDDPY-UHFFFAOYSA-N
MW333.78 g/mol
LogP1.69
Rot. Bonds7

About N-[2-(4-chloroanilino)-2-oxoethyl]-3-(pyrimidin-2-ylamino)propanamide

N-[2-(4-chloroanilino)-2-oxoethyl]-3-(pyrimidin-2-ylamino)propanamide (PubChem CID 47070475) has the molecular formula C15H16ClN5O2 and a molecular weight of 333.78 g/mol. Its IUPAC name is N-[2-(4-chloroanilino)-2-oxoethyl]-3-(pyrimidin-2-ylamino)propanamide.

Molecular Properties

Compound NameN-[2-(4-chloroanilino)-2-oxoethyl]-3-(pyrimidin-2-ylamino)propanamide
PubChem CID47070475
Molecular FormulaC15H16ClN5O2
Molecular Weight333.78 g/mol
Exact Mass333.10
IUPAC NameN-[2-(4-chloroanilino)-2-oxoethyl]-3-(pyrimidin-2-ylamino)propanamide
SMILESO=C(CCNc1ncccn1)NCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H16ClN5O2/c16-11-2-4-12(5-3-11)21-14(23)10-20-13(22)6-9-19-15-17-7-1-8-18-15/h1-5,7-8H,6,9-10H2,(H,20,22)(H,21,23)(H,17,18,19)
InChIKeyDUVSMDMRCFDDPY-UHFFFAOYSA-N
XLogP1.69
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-chloroanilino)-2-oxoethyl]-3-phenoxypropanamide
CID 112997910
4-chloro-N-[2-(4-chloroanilino)-2-oxoethyl]pyridine-2-carboxamide
CID 9068732
N-(4-chlorophenyl)-2-(2-pyridin-3-ylethylcarbamoylamino)acetamide
CID 51091959
N-(4-bromophenyl)-3-(4-chloroanilino)propanamide
CID 109038187
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(pyrimidin-2-ylamino)propanamide
CID 55699535
N-[2-(4-acetamidoanilino)-2-oxoethyl]-2-(4-chlorophenyl)acetamide
CID 112999737
4-chloro-N-[2-(4-methylanilino)-2-oxoethyl]benzamide
CID 2989490
N-[2-(4-chloroanilino)-2-oxoethyl]-2-(4-methylphenyl)acetamide
CID 112997921
2-[(4-chlorophenyl)carbamothioylamino]-N-phenylacetamide
CID 87893882
N-pyridin-4-yl-6-(pyrimidin-2-ylamino)hexanamide
CID 71708363
N-(4-chlorophenyl)-2-(3,4-dichloroanilino)acetamide
CID 29294726
2-(4-chlorophenyl)-N-[2-(4-ethylanilino)-2-oxoethyl]acetamide
CID 112996792

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloroanilino)-2-oxoethyl]-3-(pyrimidin-2-ylamino)propanamide?
The IUPAC name of N-[2-(4-chloroanilino)-2-oxoethyl]-3-(pyrimidin-2-ylamino)propanamide (CID 47070475) is N-[2-(4-chloroanilino)-2-oxoethyl]-3-(pyrimidin-2-ylamino)propanamide.
What is the SMILES notation for N-[2-(4-chloroanilino)-2-oxoethyl]-3-(pyrimidin-2-ylamino)propanamide?
The canonical SMILES for N-[2-(4-chloroanilino)-2-oxoethyl]-3-(pyrimidin-2-ylamino)propanamide is O=C(CCNc1ncccn1)NCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chloroanilino)-2-oxoethyl]-3-(pyrimidin-2-ylamino)propanamide?
The InChIKey is DUVSMDMRCFDDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O2/c16-11-2-4-12(5-3-11)21-14(23)10-20-13(22)6-9-19-15-17-7-1-8-18-15/h1-5,7-8H,6,9-10H2,(H,20,22)(H,21,23)(H,17,18,19).
What are the key properties of N-[2-(4-chloroanilino)-2-oxoethyl]-3-(pyrimidin-2-ylamino)propanamide?
N-[2-(4-chloroanilino)-2-oxoethyl]-3-(pyrimidin-2-ylamino)propanamide has a molecular weight of 333.78 g/mol, XLogP of 1.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloroanilino)-2-oxoethyl]-3-(pyrimidin-2-ylamino)propanamide is sourced from PubChem (CID 47070475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).