N-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]acetamide

C18H16ClN5O — CID 112865842

IUPACN-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1
InChIInChI=1S/C18H16ClN5O/c1-12(25)22-15-3-2-4-16(9-15)24-18-10-17(20-11-21-18)23-14-7-5-13(19)6-8-14/h2-11H,1H3,(H,22,25)(H2,20,21,23,24)
InChIKeyQWGWTTMBSSSFKX-UHFFFAOYSA-N
MW353.81 g/mol
LogP4.58
Rot. Bonds5

About N-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]acetamide

N-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 112865842) has the molecular formula C18H16ClN5O and a molecular weight of 353.81 g/mol. Its IUPAC name is N-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID112865842
Molecular FormulaC18H16ClN5O
Molecular Weight353.81 g/mol
Exact Mass353.10
IUPAC NameN-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1
InChIInChI=1S/C18H16ClN5O/c1-12(25)22-15-3-2-4-16(9-15)24-18-10-17(20-11-21-18)23-14-7-5-13(19)6-8-14/h2-11H,1H3,(H,22,25)(H2,20,21,23,24)
InChIKeyQWGWTTMBSSSFKX-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

N-[3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112866710
1-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865840
N-[3-[[6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112864949
N-[3-[[6-(2,6-dichloroanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112866731
N-[3-[[6-(4-ethylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112865411
N-[3-[[6-(propan-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112854630
N-[3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112865645
methyl 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]benzoate
CID 112865845
N-[4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 112860025
6-(3-acetamidoanilino)-N-phenylpyrimidine-4-carboxamide
CID 109355847
methyl 3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate
CID 112866713
N-[3-[[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112929812

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]acetamide (CID 112865842) is N-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1.
What is the InChIKey of N-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is QWGWTTMBSSSFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O/c1-12(25)22-15-3-2-4-16(9-15)24-18-10-17(20-11-21-18)23-14-7-5-13(19)6-8-14/h2-11H,1H3,(H,22,25)(H2,20,21,23,24).
What are the key properties of N-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]acetamide?
N-[3-[[6-(4-chloroanilino)pyrimidin-4-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-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 112865842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).