1-[4-[2-(2,4-dichloroanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone

C17H19Cl2N5O — CID 112914949

IUPAC1-[4-[2-(2,4-dichloroanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(C)nc(Nc3ccc(Cl)cc3Cl)n2)CC1
InChIInChI=1S/C17H19Cl2N5O/c1-11-9-16(24-7-5-23(6-8-24)12(2)25)22-17(20-11)21-15-4-3-13(18)10-14(15)19/h3-4,9-10H,5-8H2,1-2H3,(H,20,21,22)
InChIKeyKLAPDJSEDGQIKS-UHFFFAOYSA-N
MW380.28 g/mol
LogP3.50
Rot. Bonds3

About 1-[4-[2-(2,4-dichloroanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone

1-[4-[2-(2,4-dichloroanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 112914949) has the molecular formula C17H19Cl2N5O and a molecular weight of 380.28 g/mol. Its IUPAC name is 1-[4-[2-(2,4-dichloroanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(2,4-dichloroanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID112914949
Molecular FormulaC17H19Cl2N5O
Molecular Weight380.28 g/mol
Exact Mass379.10
IUPAC Name1-[4-[2-(2,4-dichloroanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(C)nc(Nc3ccc(Cl)cc3Cl)n2)CC1
InChIInChI=1S/C17H19Cl2N5O/c1-11-9-16(24-7-5-23(6-8-24)12(2)25)22-17(20-11)21-15-4-3-13(18)10-14(15)19/h3-4,9-10H,5-8H2,1-2H3,(H,20,21,22)
InChIKeyKLAPDJSEDGQIKS-UHFFFAOYSA-N
XLogP3.50
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-(2-tert-butylanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914896
N-(4-chloro-2-methylphenyl)-4-methyl-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 112909339
1-[4-[2-(2-methoxy-5-methylanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914917
1-[4-[2-[2-(4-chlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914848
4-[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914627
N-(2-chlorophenyl)-4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 112913869
1-[4-[2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914934
N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 112910131
4-[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914573
N-(5-chloro-2-methylphenyl)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methylpyrimidin-2-amine
CID 112922883
2,5-dichloro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 121032327
2-(2,4-dichloroanilino)-6-methyl-N-propan-2-ylpyrimidine-4-carboxamide
CID 109319625

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,4-dichloroanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(2,4-dichloroanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone (CID 112914949) is 1-[4-[2-(2,4-dichloroanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(2,4-dichloroanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(2,4-dichloroanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(C)nc(Nc3ccc(Cl)cc3Cl)n2)CC1.
What is the InChIKey of 1-[4-[2-(2,4-dichloroanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is KLAPDJSEDGQIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N5O/c1-11-9-16(24-7-5-23(6-8-24)12(2)25)22-17(20-11)21-15-4-3-13(18)10-14(15)19/h3-4,9-10H,5-8H2,1-2H3,(H,20,21,22).
What are the key properties of 1-[4-[2-(2,4-dichloroanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
1-[4-[2-(2,4-dichloroanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 380.28 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,4-dichloroanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 112914949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).