4-N,4-N-dibenzyl-6-N-[4-(2-methoxyethoxy)phenyl]pyrimidine-4,5,6-triamine

C27H29N5O2 — CID 141395582

IUPAC4-N,4-N-dibenzyl-6-N-[4-(2-methoxyethoxy)phenyl]pyrimidine-4,5,6-triamine
SMILESCOCCOc1ccc(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2N)cc1
InChIInChI=1S/C27H29N5O2/c1-33-16-17-34-24-14-12-23(13-15-24)31-26-25(28)27(30-20-29-26)32(18-21-8-4-2-5-9-21)19-22-10-6-3-7-11-22/h2-15,20H,16-19,28H2,1H3,(H,29,30,31)
InChIKeyBNGXPFCXAALKDR-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.03
Rot. Bonds11

About 4-N,4-N-dibenzyl-6-N-[4-(2-methoxyethoxy)phenyl]pyrimidine-4,5,6-triamine

4-N,4-N-dibenzyl-6-N-[4-(2-methoxyethoxy)phenyl]pyrimidine-4,5,6-triamine (PubChem CID 141395582) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 4-N,4-N-dibenzyl-6-N-[4-(2-methoxyethoxy)phenyl]pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N,4-N-dibenzyl-6-N-[4-(2-methoxyethoxy)phenyl]pyrimidine-4,5,6-triamine
PubChem CID141395582
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name4-N,4-N-dibenzyl-6-N-[4-(2-methoxyethoxy)phenyl]pyrimidine-4,5,6-triamine
SMILESCOCCOc1ccc(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2N)cc1
InChIInChI=1S/C27H29N5O2/c1-33-16-17-34-24-14-12-23(13-15-24)31-26-25(28)27(30-20-29-26)32(18-21-8-4-2-5-9-21)19-22-10-6-3-7-11-22/h2-15,20H,16-19,28H2,1H3,(H,29,30,31)
InChIKeyBNGXPFCXAALKDR-UHFFFAOYSA-N
XLogP5.03
TPSA85.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-N,4-N-dibenzyl-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine
CID 22547775
4-N,4-N-diethyl-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 19136861
4-N,4-N-dibenzyl-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 19136455
4-N,4-N-dibenzyl-6-N-ethylpyrimidine-4,5,6-triamine
CID 19135166
N-[4-[[5-amino-6-[bis(2-methoxyethyl)amino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 19141681
4-N-(4-ethoxyphenyl)-6-N-phenylpyrimidine-4,5,6-triamine
CID 19147676
4-N,4-N-dibenzyl-6-N-(4-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine
CID 22545111
4-(2-methoxyethoxy)-N-phenylaniline
CID 54357885
4-N,4-N-dibenzyl-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 19136416
6-N-(3,4-difluorophenyl)-4-N,4-N-bis(2-methoxyethyl)pyrimidine-4,5,6-triamine
CID 19141696
4-N,4-N-bis(2-methoxyethyl)-6-N-pyridin-3-ylpyrimidine-4,5,6-triamine
CID 19141594
4-N-(4-butoxyphenyl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544296

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dibenzyl-6-N-[4-(2-methoxyethoxy)phenyl]pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N,4-N-dibenzyl-6-N-[4-(2-methoxyethoxy)phenyl]pyrimidine-4,5,6-triamine (CID 141395582) is 4-N,4-N-dibenzyl-6-N-[4-(2-methoxyethoxy)phenyl]pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N,4-N-dibenzyl-6-N-[4-(2-methoxyethoxy)phenyl]pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N,4-N-dibenzyl-6-N-[4-(2-methoxyethoxy)phenyl]pyrimidine-4,5,6-triamine is COCCOc1ccc(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2N)cc1.
What is the InChIKey of 4-N,4-N-dibenzyl-6-N-[4-(2-methoxyethoxy)phenyl]pyrimidine-4,5,6-triamine?
The InChIKey is BNGXPFCXAALKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-33-16-17-34-24-14-12-23(13-15-24)31-26-25(28)27(30-20-29-26)32(18-21-8-4-2-5-9-21)19-22-10-6-3-7-11-22/h2-15,20H,16-19,28H2,1H3,(H,29,30,31).
What are the key properties of 4-N,4-N-dibenzyl-6-N-[4-(2-methoxyethoxy)phenyl]pyrimidine-4,5,6-triamine?
4-N,4-N-dibenzyl-6-N-[4-(2-methoxyethoxy)phenyl]pyrimidine-4,5,6-triamine has a molecular weight of 455.56 g/mol, XLogP of 5.03, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dibenzyl-6-N-[4-(2-methoxyethoxy)phenyl]pyrimidine-4,5,6-triamine is sourced from PubChem (CID 141395582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).