3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzamide

C20H20ClN5O — CID 118559286

IUPAC3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzamide
SMILESCc1c(Cl)cccc1-c1cc(NCCc2cccc(C(N)=O)c2)nc(N)n1
InChIInChI=1S/C20H20ClN5O/c1-12-15(6-3-7-16(12)21)17-11-18(26-20(23)25-17)24-9-8-13-4-2-5-14(10-13)19(22)27/h2-7,10-11H,8-9H2,1H3,(H2,22,27)(H3,23,24,25,26)
InChIKeyWAVZGUFCSLMGCQ-UHFFFAOYSA-N
MW381.87 g/mol
LogP3.44
Rot. Bonds6

About 3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzamide

3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzamide (PubChem CID 118559286) has the molecular formula C20H20ClN5O and a molecular weight of 381.87 g/mol. Its IUPAC name is 3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzamide
PubChem CID118559286
Molecular FormulaC20H20ClN5O
Molecular Weight381.87 g/mol
Exact Mass381.14
IUPAC Name3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzamide
SMILESCc1c(Cl)cccc1-c1cc(NCCc2cccc(C(N)=O)c2)nc(N)n1
InChIInChI=1S/C20H20ClN5O/c1-12-15(6-3-7-16(12)21)17-11-18(26-20(23)25-17)24-9-8-13-4-2-5-14(10-13)19(22)27/h2-7,10-11H,8-9H2,1H3,(H2,22,27)(H3,23,24,25,26)
InChIKeyWAVZGUFCSLMGCQ-UHFFFAOYSA-N
XLogP3.44
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.87
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-3-fluorobenzamide
CID 118559395
4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzamide
CID 118559339
5-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzene-1,2,3-triol
CID 118559241
1-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-propan-2-ylurea
CID 118559510
N-[amino-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]methyl]hydroxylamine
CID 118567910
2,2-dimethylpropyl N-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]carbamate
CID 118559536
4-N-(3-aminopropyl)-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 118567875
4-N-but-3-enyl-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 118559559
N-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]morpholine-4-carboxamide
CID 118559295
6-(3-chloro-2-methylphenyl)-4-N-[2-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-2,4-diamine
CID 118568224
4-[[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 174851715
4-chloro-6-(3-chloro-2-methylphenyl)pyrimidin-2-amine;6-(3-chloro-2-methylphenyl)-4-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 158502537

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzamide?
The IUPAC name of 3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzamide (CID 118559286) is 3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzamide.
What is the SMILES notation for 3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzamide?
The canonical SMILES for 3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzamide is Cc1c(Cl)cccc1-c1cc(NCCc2cccc(C(N)=O)c2)nc(N)n1.
What is the InChIKey of 3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzamide?
The InChIKey is WAVZGUFCSLMGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O/c1-12-15(6-3-7-16(12)21)17-11-18(26-20(23)25-17)24-9-8-13-4-2-5-14(10-13)19(22)27/h2-7,10-11H,8-9H2,1H3,(H2,22,27)(H3,23,24,25,26).
What are the key properties of 3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzamide?
3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzamide has a molecular weight of 381.87 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzamide is sourced from PubChem (CID 118559286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).