4-chloro-2-(3,4-dimethylpiperazin-1-yl)-5-(2-morpholin-4-ylpyrimidin-5-yl)aniline

C20H27ClN6O — CID 138542397

IUPAC4-chloro-2-(3,4-dimethylpiperazin-1-yl)-5-(2-morpholin-4-ylpyrimidin-5-yl)aniline
SMILESCC1CN(c2cc(Cl)c(-c3cnc(N4CCOCC4)nc3)cc2N)CCN1C
InChIInChI=1S/C20H27ClN6O/c1-14-13-27(4-3-25(14)2)19-10-17(21)16(9-18(19)22)15-11-23-20(24-12-15)26-5-7-28-8-6-26/h9-12,14H,3-8,13,22H2,1-2H3
InChIKeyBEFMQNLJISCFRP-UHFFFAOYSA-N
MW402.93 g/mol
LogP2.36
Rot. Bonds3

About 4-chloro-2-(3,4-dimethylpiperazin-1-yl)-5-(2-morpholin-4-ylpyrimidin-5-yl)aniline

4-chloro-2-(3,4-dimethylpiperazin-1-yl)-5-(2-morpholin-4-ylpyrimidin-5-yl)aniline (PubChem CID 138542397) has the molecular formula C20H27ClN6O and a molecular weight of 402.93 g/mol. Its IUPAC name is 4-chloro-2-(3,4-dimethylpiperazin-1-yl)-5-(2-morpholin-4-ylpyrimidin-5-yl)aniline.

Molecular Properties

Compound Name4-chloro-2-(3,4-dimethylpiperazin-1-yl)-5-(2-morpholin-4-ylpyrimidin-5-yl)aniline
PubChem CID138542397
Molecular FormulaC20H27ClN6O
Molecular Weight402.93 g/mol
Exact Mass402.19
IUPAC Name4-chloro-2-(3,4-dimethylpiperazin-1-yl)-5-(2-morpholin-4-ylpyrimidin-5-yl)aniline
SMILESCC1CN(c2cc(Cl)c(-c3cnc(N4CCOCC4)nc3)cc2N)CCN1C
InChIInChI=1S/C20H27ClN6O/c1-14-13-27(4-3-25(14)2)19-10-17(21)16(9-18(19)22)15-11-23-20(24-12-15)26-5-7-28-8-6-26/h9-12,14H,3-8,13,22H2,1-2H3
InChIKeyBEFMQNLJISCFRP-UHFFFAOYSA-N
XLogP2.36
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline
CID 137377451
4-methoxy-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(3,4,5-trimethylpiperazin-1-yl)aniline
CID 138541975
4-methoxy-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]aniline
CID 138541974
2,3-dichloro-N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide
CID 138542266
5-amino-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
CID 137377077
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide
CID 138551314
2-(3,4-dimethylpiperazin-1-yl)pyrimidin-5-amine
CID 63609084
2-(4-cyclopropylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)aniline
CID 137376970
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1H-pyrazole-5-carboxamide
CID 138551329
4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-methylidenepyridine-3-carboxamide
CID 161383830
[1-[2-amino-5-fluoro-4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]pyrrolidin-3-yl]methyl carbamate
CID 138542455
5-(2-morpholin-4-ylpyrimidin-5-yl)pyridin-2-amine
CID 122622421

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3,4-dimethylpiperazin-1-yl)-5-(2-morpholin-4-ylpyrimidin-5-yl)aniline?
The IUPAC name of 4-chloro-2-(3,4-dimethylpiperazin-1-yl)-5-(2-morpholin-4-ylpyrimidin-5-yl)aniline (CID 138542397) is 4-chloro-2-(3,4-dimethylpiperazin-1-yl)-5-(2-morpholin-4-ylpyrimidin-5-yl)aniline.
What is the SMILES notation for 4-chloro-2-(3,4-dimethylpiperazin-1-yl)-5-(2-morpholin-4-ylpyrimidin-5-yl)aniline?
The canonical SMILES for 4-chloro-2-(3,4-dimethylpiperazin-1-yl)-5-(2-morpholin-4-ylpyrimidin-5-yl)aniline is CC1CN(c2cc(Cl)c(-c3cnc(N4CCOCC4)nc3)cc2N)CCN1C.
What is the InChIKey of 4-chloro-2-(3,4-dimethylpiperazin-1-yl)-5-(2-morpholin-4-ylpyrimidin-5-yl)aniline?
The InChIKey is BEFMQNLJISCFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN6O/c1-14-13-27(4-3-25(14)2)19-10-17(21)16(9-18(19)22)15-11-23-20(24-12-15)26-5-7-28-8-6-26/h9-12,14H,3-8,13,22H2,1-2H3.
What are the key properties of 4-chloro-2-(3,4-dimethylpiperazin-1-yl)-5-(2-morpholin-4-ylpyrimidin-5-yl)aniline?
4-chloro-2-(3,4-dimethylpiperazin-1-yl)-5-(2-morpholin-4-ylpyrimidin-5-yl)aniline has a molecular weight of 402.93 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3,4-dimethylpiperazin-1-yl)-5-(2-morpholin-4-ylpyrimidin-5-yl)aniline is sourced from PubChem (CID 138542397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).