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

C21H23ClN6O — CID 118559339

IUPAC4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzamide
SMILESCc1c(Cl)cccc1-c1cc(NCCCNc2ccc(C(N)=O)cc2)nc(N)n1
InChIInChI=1S/C21H23ClN6O/c1-13-16(4-2-5-17(13)22)18-12-19(28-21(24)27-18)26-11-3-10-25-15-8-6-14(7-9-15)20(23)29/h2,4-9,12,25H,3,10-11H2,1H3,(H2,23,29)(H3,24,26,27,28)
InChIKeyYRGLGUNKHNSPDN-UHFFFAOYSA-N
MW410.91 g/mol
LogP3.70
Rot. Bonds8

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

4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzamide (PubChem CID 118559339) has the molecular formula C21H23ClN6O and a molecular weight of 410.91 g/mol. Its IUPAC name is 4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzamide.

Molecular Properties

Compound Name4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzamide
PubChem CID118559339
Molecular FormulaC21H23ClN6O
Molecular Weight410.91 g/mol
Exact Mass410.16
IUPAC Name4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzamide
SMILESCc1c(Cl)cccc1-c1cc(NCCCNc2ccc(C(N)=O)cc2)nc(N)n1
InChIInChI=1S/C21H23ClN6O/c1-13-16(4-2-5-17(13)22)18-12-19(28-21(24)27-18)26-11-3-10-25-15-8-6-14(7-9-15)20(23)29/h2,4-9,12,25H,3,10-11H2,1H3,(H2,23,29)(H3,24,26,27,28)
InChIKeyYRGLGUNKHNSPDN-UHFFFAOYSA-N
XLogP3.70
TPSA118.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide
CID 118559397
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]-N-methylbenzenesulfonamide
CID 118559448
3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 118559286
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
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-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]benzenecarboximidamide
CID 130219168
N'-amino-4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]benzenecarboximidamide
CID 118568110
2,2-dimethylpropyl N-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]carbamate
CID 118559536
5-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzene-1,2,3-triol
CID 118559241
4-[[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 174851715

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzamide?
The IUPAC name of 4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzamide (CID 118559339) is 4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzamide.
What is the SMILES notation for 4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzamide?
The canonical SMILES for 4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzamide is Cc1c(Cl)cccc1-c1cc(NCCCNc2ccc(C(N)=O)cc2)nc(N)n1.
What is the InChIKey of 4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzamide?
The InChIKey is YRGLGUNKHNSPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O/c1-13-16(4-2-5-17(13)22)18-12-19(28-21(24)27-18)26-11-3-10-25-15-8-6-14(7-9-15)20(23)29/h2,4-9,12,25H,3,10-11H2,1H3,(H2,23,29)(H3,24,26,27,28).
What are the key properties of 4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzamide?
4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzamide has a molecular weight of 410.91 g/mol, XLogP of 3.70, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzamide is sourced from PubChem (CID 118559339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).