2-N-butyl-4-N,4-N-diethyl-6-methyl-2-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-2,4-diamine

C46H48N8 — CID 19792025

IUPAC2-N-butyl-4-N,4-N-diethyl-6-methyl-2-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-2,4-diamine
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)c1nc(C)cc(N(CC)CC)n1
InChIInChI=1S/C46H48N8/c1-5-8-32-53(45-47-35(4)33-43(48-45)52(6-2)7-3)34-36-28-30-37(31-29-36)41-26-18-19-27-42(41)44-49-50-51-54(44)46(38-20-12-9-13-21-38,39-22-14-10-15-23-39)40-24-16-11-17-25-40/h9-31,33H,5-8,32,34H2,1-4H3
InChIKeyGUEHESXWJCEFBD-UHFFFAOYSA-N
MW712.95 g/mol
LogP9.60
Rot. Bonds15

About 2-N-butyl-4-N,4-N-diethyl-6-methyl-2-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-2,4-diamine

2-N-butyl-4-N,4-N-diethyl-6-methyl-2-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 19792025) has the molecular formula C46H48N8 and a molecular weight of 712.95 g/mol. Its IUPAC name is 2-N-butyl-4-N,4-N-diethyl-6-methyl-2-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-butyl-4-N,4-N-diethyl-6-methyl-2-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID19792025
Molecular FormulaC46H48N8
Molecular Weight712.95 g/mol
Exact Mass712.40
IUPAC Name2-N-butyl-4-N,4-N-diethyl-6-methyl-2-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-2,4-diamine
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)c1nc(C)cc(N(CC)CC)n1
InChIInChI=1S/C46H48N8/c1-5-8-32-53(45-47-35(4)33-43(48-45)52(6-2)7-3)34-36-28-30-37(31-29-36)41-26-18-19-27-42(41)44-49-50-51-54(44)46(38-20-12-9-13-21-38,39-22-14-10-15-23-39)40-24-16-11-17-25-40/h9-31,33H,5-8,32,34H2,1-4H3
InChIKeyGUEHESXWJCEFBD-UHFFFAOYSA-N
XLogP9.60
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.95
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N-Butyl-4,6-Dimethyl-N-{[2'-(2h-Tetrazol-5-Yl)biphenyl-4-Yl]methyl}pyrimidin-2-Amine
CID 15658026
2,4-dimethyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine
CID 10430919
N-butyl-2,6-dimethyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-amine
CID 15658029
(2-Ethyl-quinazolin-4-yl)-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amine
CID 15294417
N,N-diethyl-5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 16014525
N'-[2,5-dimethyl-3-(p-tolyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N,N,N'-trimethyl-propane-1,3-diamine
CID 71463222
5,6,7,8-tetrahydro-N-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-2-(trifluoromethyl)-4-quinazolinamine
CID 9825041
1-(2,3-Dimethylphenyl)-4-[5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-A]pyrimidin-7-YL]piperazine
CID 15990305
N-benzyl-2-(4-tert-butylphenyl)-N,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 16014553
2-butyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-amine
CID 44364932
N,N,2,5-tetramethyl-3-(p-tolyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 71463223
4-(4-Methylphenyl)-6-[3-[6-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]phenyl]-2-pyrrolidin-1-ylpyrimidine
CID 54770274

Frequently Asked Questions

What is the IUPAC name of 2-N-butyl-4-N,4-N-diethyl-6-methyl-2-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-butyl-4-N,4-N-diethyl-6-methyl-2-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-2,4-diamine (CID 19792025) is 2-N-butyl-4-N,4-N-diethyl-6-methyl-2-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-butyl-4-N,4-N-diethyl-6-methyl-2-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-butyl-4-N,4-N-diethyl-6-methyl-2-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-2,4-diamine is CCCCN(Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)c1nc(C)cc(N(CC)CC)n1.
What is the InChIKey of 2-N-butyl-4-N,4-N-diethyl-6-methyl-2-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is GUEHESXWJCEFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N8/c1-5-8-32-53(45-47-35(4)33-43(48-45)52(6-2)7-3)34-36-28-30-37(31-29-36)41-26-18-19-27-42(41)44-49-50-51-54(44)46(38-20-12-9-13-21-38,39-22-14-10-15-23-39)40-24-16-11-17-25-40/h9-31,33H,5-8,32,34H2,1-4H3.
What are the key properties of 2-N-butyl-4-N,4-N-diethyl-6-methyl-2-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-2,4-diamine?
2-N-butyl-4-N,4-N-diethyl-6-methyl-2-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 712.95 g/mol, XLogP of 9.60, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-butyl-4-N,4-N-diethyl-6-methyl-2-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 19792025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).