N-[2-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]ethyl]-2-chlorobenzamide;dihydrochloride

C17H23Cl3N6O — CID 154901701

IUPACN-[2-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]ethyl]-2-chlorobenzamide;dihydrochloride
SMILESCl.Cl.Nc1nc(NCCNC(=O)c2ccccc2Cl)cc(C2CC(N)C2)n1
InChIInChI=1S/C17H21ClN6O.2ClH/c18-13-4-2-1-3-12(13)16(25)22-6-5-21-15-9-14(23-17(20)24-15)10-7-11(19)8-10;;/h1-4,9-11H,5-8,19H2,(H,22,25)(H3,20,21,23,24);2*1H
InChIKeyHIPOUYSNXTUDFV-UHFFFAOYSA-N
MW433.77 g/mol
LogP2.60
Rot. Bonds6

About N-[2-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]ethyl]-2-chlorobenzamide;dihydrochloride

N-[2-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]ethyl]-2-chlorobenzamide;dihydrochloride (PubChem CID 154901701) has the molecular formula C17H23Cl3N6O and a molecular weight of 433.77 g/mol. Its IUPAC name is N-[2-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]ethyl]-2-chlorobenzamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]ethyl]-2-chlorobenzamide;dihydrochloride
PubChem CID154901701
Molecular FormulaC17H23Cl3N6O
Molecular Weight433.77 g/mol
Exact Mass432.10
IUPAC NameN-[2-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]ethyl]-2-chlorobenzamide;dihydrochloride
SMILESCl.Cl.Nc1nc(NCCNC(=O)c2ccccc2Cl)cc(C2CC(N)C2)n1
InChIInChI=1S/C17H21ClN6O.2ClH/c18-13-4-2-1-3-12(13)16(25)22-6-5-21-15-9-14(23-17(20)24-15)10-7-11(19)8-10;;/h1-4,9-11H,5-8,19H2,(H,22,25)(H3,20,21,23,24);2*1H
InChIKeyHIPOUYSNXTUDFV-UHFFFAOYSA-N
XLogP2.60
TPSA118.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.77
LogP ≤ 52.60
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

N-[2-[[2-amino-6-(3-hydroxycyclobutyl)pyrimidin-4-yl]amino]ethyl]-2-chlorobenzamide
CID 91780839
3-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]-N-phenylpropanamide
CID 91791293
6-(3-aminocyclobutyl)-4-N-[2-(3-chlorophenyl)ethyl]pyrimidine-2,4-diamine
CID 91765713
6-(3-aminocyclobutyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine;dihydrochloride
CID 154903345
6-(3-aminocyclobutyl)-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 91766519
6-(3-aminocyclobutyl)-4-N-(4-phenylbutyl)pyrimidine-2,4-diamine
CID 91789180
6-(3-aminocyclobutyl)-4-N-(3-pyridin-4-ylpropyl)pyrimidine-2,4-diamine
CID 91787226
6-(3-aminocyclobutyl)-4-N-[2-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine;dihydrochloride
CID 154902401
6-(3-aminocyclobutyl)-4-N-[2-(3-methylpyrazol-1-yl)ethyl]pyrimidine-2,4-diamine;dihydrochloride
CID 154903434
2,4-dichloro-N-[2-[(2-chlorobenzoyl)amino]ethyl]benzamide
CID 46433349
2-chloro-N-[2-[(6-methyl-2-pyridinyl)amino]ethyl]benzamide
CID 133313845
4-[[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide;dihydrochloride
CID 154902680

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]ethyl]-2-chlorobenzamide;dihydrochloride?
The IUPAC name of N-[2-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]ethyl]-2-chlorobenzamide;dihydrochloride (CID 154901701) is N-[2-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]ethyl]-2-chlorobenzamide;dihydrochloride.
What is the SMILES notation for N-[2-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]ethyl]-2-chlorobenzamide;dihydrochloride?
The canonical SMILES for N-[2-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]ethyl]-2-chlorobenzamide;dihydrochloride is Cl.Cl.Nc1nc(NCCNC(=O)c2ccccc2Cl)cc(C2CC(N)C2)n1.
What is the InChIKey of N-[2-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]ethyl]-2-chlorobenzamide;dihydrochloride?
The InChIKey is HIPOUYSNXTUDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6O.2ClH/c18-13-4-2-1-3-12(13)16(25)22-6-5-21-15-9-14(23-17(20)24-15)10-7-11(19)8-10;;/h1-4,9-11H,5-8,19H2,(H,22,25)(H3,20,21,23,24);2*1H.
What are the key properties of N-[2-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]ethyl]-2-chlorobenzamide;dihydrochloride?
N-[2-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]ethyl]-2-chlorobenzamide;dihydrochloride has a molecular weight of 433.77 g/mol, XLogP of 2.60, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]ethyl]-2-chlorobenzamide;dihydrochloride is sourced from PubChem (CID 154901701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).