N-[3-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide

C18H16ClN5O — CID 70702152

IUPACN-[3-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2nccc(Nc3ccccc3Cl)n2)c1
InChIInChI=1S/C18H16ClN5O/c1-12(25)21-13-5-4-6-14(11-13)22-18-20-10-9-17(24-18)23-16-8-3-2-7-15(16)19/h2-11H,1H3,(H,21,25)(H2,20,22,23,24)
InChIKeyXSPGWDVICYATDA-UHFFFAOYSA-N
MW353.81 g/mol
LogP4.58
Rot. Bonds5

About N-[3-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide

N-[3-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 70702152) has the molecular formula C18H16ClN5O and a molecular weight of 353.81 g/mol. Its IUPAC name is N-[3-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide
PubChem CID70702152
Molecular FormulaC18H16ClN5O
Molecular Weight353.81 g/mol
Exact Mass353.10
IUPAC NameN-[3-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2nccc(Nc3ccccc3Cl)n2)c1
InChIInChI=1S/C18H16ClN5O/c1-12(25)21-13-5-4-6-14(11-13)22-18-20-10-9-17(24-18)23-16-8-3-2-7-15(16)19/h2-11H,1H3,(H,21,25)(H2,20,22,23,24)
InChIKeyXSPGWDVICYATDA-UHFFFAOYSA-N
XLogP4.58
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Bisanilinopyrimidine, 9h
CID 70702155
Bisanilinopyrimidine, 9j
CID 70702157
Bisanilinopyrimidine, 9f
CID 70702153
CID 131801160
CID 131801160
N-(3-Chlorophenyl)-N'-(2-pyrimidinyl)urea
CID 840362
Bisanilinopyrimidine, 3p
CID 70702128
N-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propanamide
CID 134130572
N-(4-chlorophenyl)-4-(pyrimidin-2-yl)piperazine-1-carboxamide
CID 1841807
1-(2-Chlorophenyl)-3-(5-chloropyridin-2-yl)urea
CID 708793
n-(2-Chlorophenyl)-4-(pyridin-2-yl)piperazine-1-carboxamide
CID 752316
3-(2-Chlorophenyl)-1-(4-fluorophenyl)-1-[2-(oxan-4-ylamino)pyrimidin-4-yl]urea
CID 11546709
3-(2-chlorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-phenylurea
CID 11575475

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide (CID 70702152) is N-[3-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2nccc(Nc3ccccc3Cl)n2)c1.
What is the InChIKey of N-[3-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide?
The InChIKey is XSPGWDVICYATDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O/c1-12(25)21-13-5-4-6-14(11-13)22-18-20-10-9-17(24-18)23-16-8-3-2-7-15(16)19/h2-11H,1H3,(H,21,25)(H2,20,22,23,24).
What are the key properties of N-[3-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide?
N-[3-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 353.81 g/mol, XLogP of 4.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 70702152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).