4-N-[[3-[[[4-(4-tert-butylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-2-N-(4-tert-butylphenyl)-6-chloro-1,3,5-triazine-2,4-diamine

C34H38Cl2N10 — CID 101120335

IUPAC4-N-[[3-[[[4-(4-tert-butylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-2-N-(4-tert-butylphenyl)-6-chloro-1,3,5-triazine-2,4-diamine
SMILESCC(C)(C)c1ccc(Nc2nc(Cl)nc(NCc3cccc(CNc4nc(Cl)nc(Nc5ccc(C(C)(C)C)cc5)n4)c3)n2)cc1
InChIInChI=1S/C34H38Cl2N10/c1-33(2,3)23-10-14-25(15-11-23)39-31-43-27(35)41-29(45-31)37-19-21-8-7-9-22(18-21)20-38-30-42-28(36)44-32(46-30)40-26-16-12-24(13-17-26)34(4,5)6/h7-18H,19-20H2,1-6H3,(H2,37,39,41,43,45)(H2,38,40,42,44,46)
InChIKeyPKKVAXTYGHLRNU-UHFFFAOYSA-N
MW657.65 g/mol
LogP8.67
Rot. Bonds10

About 4-N-[[3-[[[4-(4-tert-butylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-2-N-(4-tert-butylphenyl)-6-chloro-1,3,5-triazine-2,4-diamine

4-N-[[3-[[[4-(4-tert-butylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-2-N-(4-tert-butylphenyl)-6-chloro-1,3,5-triazine-2,4-diamine (PubChem CID 101120335) has the molecular formula C34H38Cl2N10 and a molecular weight of 657.65 g/mol. Its IUPAC name is 4-N-[[3-[[[4-(4-tert-butylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-2-N-(4-tert-butylphenyl)-6-chloro-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[3-[[[4-(4-tert-butylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-2-N-(4-tert-butylphenyl)-6-chloro-1,3,5-triazine-2,4-diamine
PubChem CID101120335
Molecular FormulaC34H38Cl2N10
Molecular Weight657.65 g/mol
Exact Mass656.27
IUPAC Name4-N-[[3-[[[4-(4-tert-butylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-2-N-(4-tert-butylphenyl)-6-chloro-1,3,5-triazine-2,4-diamine
SMILESCC(C)(C)c1ccc(Nc2nc(Cl)nc(NCc3cccc(CNc4nc(Cl)nc(Nc5ccc(C(C)(C)C)cc5)n4)c3)n2)cc1
InChIInChI=1S/C34H38Cl2N10/c1-33(2,3)23-10-14-25(15-11-23)39-31-43-27(35)41-29(45-31)37-19-21-8-7-9-22(18-21)20-38-30-42-28(36)44-32(46-30)40-26-16-12-24(13-17-26)34(4,5)6/h7-18H,19-20H2,1-6H3,(H2,37,39,41,43,45)(H2,38,40,42,44,46)
InChIKeyPKKVAXTYGHLRNU-UHFFFAOYSA-N
XLogP8.67
TPSA125.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.65
LogP ≤ 58.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-N-[[3-[[[4-(4-tert-butylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-2-N-(4-tert-butylphenyl)-6-chloro-1,3,5-triazine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

2-N-(4-tert-butylphenyl)-6-chloro-4-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine
CID 11154803
2-N-(4-tert-butylphenyl)-4-N-[(2-chlorophenyl)methyl]-6-methyl-1,3,5-triazine-2,4-diamine
CID 11176492
6-chloro-2-N-[(3-methoxyphenyl)methyl]-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 80798291
6-chloro-4-N-[[3-[[[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine
CID 11540669
6-chloro-4-N-ethyl-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 6452884
4,6-dichloro-N-[4-(2-methylpentan-2-yl)phenyl]-1,3,5-triazin-2-amine
CID 149100752
6-chloro-4-N-methyl-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 80760168
N-(4-tert-butylphenyl)-4-chloro-6-[(2-chlorophenyl)methoxy]-1,3,5-triazin-2-amine
CID 11338621
6-chloro-2-N-(3-chlorophenyl)-4-N-ethyl-1,3,5-triazine-2,4-diamine
CID 53418673
6-chloro-4-N-(furan-2-ylmethyl)-2-N-(4-propan-2-ylphenyl)-1,3,5-triazine-2,4-diamine
CID 790413
6-chloro-4-N-(furan-2-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 694087
4-chloro-6-methoxy-N-[[3-(methoxymethyl)phenyl]methyl]-1,3,5-triazin-2-amine
CID 62858640

Frequently Asked Questions

What is the IUPAC name of 4-N-[[3-[[[4-(4-tert-butylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-2-N-(4-tert-butylphenyl)-6-chloro-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-[[3-[[[4-(4-tert-butylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-2-N-(4-tert-butylphenyl)-6-chloro-1,3,5-triazine-2,4-diamine (CID 101120335) is 4-N-[[3-[[[4-(4-tert-butylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-2-N-(4-tert-butylphenyl)-6-chloro-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-[[3-[[[4-(4-tert-butylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-2-N-(4-tert-butylphenyl)-6-chloro-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-[[3-[[[4-(4-tert-butylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-2-N-(4-tert-butylphenyl)-6-chloro-1,3,5-triazine-2,4-diamine is CC(C)(C)c1ccc(Nc2nc(Cl)nc(NCc3cccc(CNc4nc(Cl)nc(Nc5ccc(C(C)(C)C)cc5)n4)c3)n2)cc1.
What is the InChIKey of 4-N-[[3-[[[4-(4-tert-butylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-2-N-(4-tert-butylphenyl)-6-chloro-1,3,5-triazine-2,4-diamine?
The InChIKey is PKKVAXTYGHLRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38Cl2N10/c1-33(2,3)23-10-14-25(15-11-23)39-31-43-27(35)41-29(45-31)37-19-21-8-7-9-22(18-21)20-38-30-42-28(36)44-32(46-30)40-26-16-12-24(13-17-26)34(4,5)6/h7-18H,19-20H2,1-6H3,(H2,37,39,41,43,45)(H2,38,40,42,44,46).
What are the key properties of 4-N-[[3-[[[4-(4-tert-butylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-2-N-(4-tert-butylphenyl)-6-chloro-1,3,5-triazine-2,4-diamine?
4-N-[[3-[[[4-(4-tert-butylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-2-N-(4-tert-butylphenyl)-6-chloro-1,3,5-triazine-2,4-diamine has a molecular weight of 657.65 g/mol, XLogP of 8.67, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[3-[[[4-(4-tert-butylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-2-N-(4-tert-butylphenyl)-6-chloro-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 101120335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).