2-N-butyl-4-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]pyrimidine-2,4-diamine

C21H27ClN6 — CID 163709350

IUPAC2-N-butyl-4-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]pyrimidine-2,4-diamine
SMILESCCCCNc1nccc(NCCCCNc2ccnc3cc(Cl)ccc23)n1
InChIInChI=1S/C21H27ClN6/c1-2-3-10-26-21-27-14-9-20(28-21)25-12-5-4-11-23-18-8-13-24-19-15-16(22)6-7-17(18)19/h6-9,13-15H,2-5,10-12H2,1H3,(H,23,24)(H2,25,26,27,28)
InChIKeyRWWUAMIBDABUGM-UHFFFAOYSA-N
MW398.94 g/mol
LogP5.19
Rot. Bonds11

About 2-N-butyl-4-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]pyrimidine-2,4-diamine

2-N-butyl-4-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]pyrimidine-2,4-diamine (PubChem CID 163709350) has the molecular formula C21H27ClN6 and a molecular weight of 398.94 g/mol. Its IUPAC name is 2-N-butyl-4-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-butyl-4-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]pyrimidine-2,4-diamine
PubChem CID163709350
Molecular FormulaC21H27ClN6
Molecular Weight398.94 g/mol
Exact Mass398.20
IUPAC Name2-N-butyl-4-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]pyrimidine-2,4-diamine
SMILESCCCCNc1nccc(NCCCCNc2ccnc3cc(Cl)ccc23)n1
InChIInChI=1S/C21H27ClN6/c1-2-3-10-26-21-27-14-9-20(28-21)25-12-5-4-11-23-18-8-13-24-19-15-16(22)6-7-17(18)19/h6-9,13-15H,2-5,10-12H2,1H3,(H,23,24)(H2,25,26,27,28)
InChIKeyRWWUAMIBDABUGM-UHFFFAOYSA-N
XLogP5.19
TPSA74.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.94
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-N-butyl-4-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]pyrimidin-2-yl]amino]butan-1-ol
CID 127048435
N-butyl-7-chloroquinolin-4-amine
CID 10037042
N,N'-bis(7-chloroquinolin-4-yl)octane-1,8-diamine;hydrochloride
CID 44531641
7-chloro-N-[5-[2-(hexylamino)-6-methylpyrimidin-4-yl]pentyl]quinolin-4-amine
CID 162259942
5-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pentan-1-ol
CID 71735482
N-[4-[(7-chloroquinolin-4-yl)amino]butyl]butanamide
CID 42743564
N-(2-butoxyethyl)-7-chloroquinolin-4-amine
CID 61175681
N-[3-[4-[3-(butylamino)propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine
CID 11112538
2-N-(5-chloro-2-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine
CID 112900369
N-[6-[(7-chloroquinolin-4-yl)amino]hexyl]hexanamide
CID 42705893
4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]pyrimidine-2,4,6-triamine
CID 71508321
6-[(7-chloroquinolin-4-yl)amino]hexan-1-ol;hydrochloride
CID 21424794

Frequently Asked Questions

What is the IUPAC name of 2-N-butyl-4-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-butyl-4-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]pyrimidine-2,4-diamine (CID 163709350) is 2-N-butyl-4-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-butyl-4-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-butyl-4-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]pyrimidine-2,4-diamine is CCCCNc1nccc(NCCCCNc2ccnc3cc(Cl)ccc23)n1.
What is the InChIKey of 2-N-butyl-4-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]pyrimidine-2,4-diamine?
The InChIKey is RWWUAMIBDABUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6/c1-2-3-10-26-21-27-14-9-20(28-21)25-12-5-4-11-23-18-8-13-24-19-15-16(22)6-7-17(18)19/h6-9,13-15H,2-5,10-12H2,1H3,(H,23,24)(H2,25,26,27,28).
What are the key properties of 2-N-butyl-4-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]pyrimidine-2,4-diamine?
2-N-butyl-4-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]pyrimidine-2,4-diamine has a molecular weight of 398.94 g/mol, XLogP of 5.19, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-butyl-4-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 163709350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).