4-[(4-amino-1-adamantyl)methylamino]-2-[[2-(2-methoxyethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

C26H34N6O2 — CID 76760966

IUPAC4-[(4-amino-1-adamantyl)methylamino]-2-[[2-(2-methoxyethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESCOCCOc1ccccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(N)C(C4)C3)n1
InChIInChI=1S/C26H34N6O2/c1-33-6-7-34-22-5-3-2-4-18(22)14-29-25-30-15-21(13-27)24(32-25)31-16-26-10-17-8-19(11-26)23(28)20(9-17)12-26/h2-5,15,17,19-20,23H,6-12,14,16,28H2,1H3,(H2,29,30,31,32)
InChIKeyLWIABRUEBNGLAU-UHFFFAOYSA-N
MW462.60 g/mol
LogP3.55
Rot. Bonds10

About 4-[(4-amino-1-adamantyl)methylamino]-2-[[2-(2-methoxyethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

4-[(4-amino-1-adamantyl)methylamino]-2-[[2-(2-methoxyethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 76760966) has the molecular formula C26H34N6O2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 4-[(4-amino-1-adamantyl)methylamino]-2-[[2-(2-methoxyethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(4-amino-1-adamantyl)methylamino]-2-[[2-(2-methoxyethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID76760966
Molecular FormulaC26H34N6O2
Molecular Weight462.60 g/mol
Exact Mass462.27
IUPAC Name4-[(4-amino-1-adamantyl)methylamino]-2-[[2-(2-methoxyethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESCOCCOc1ccccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(N)C(C4)C3)n1
InChIInChI=1S/C26H34N6O2/c1-33-6-7-34-22-5-3-2-4-18(22)14-29-25-30-15-21(13-27)24(32-25)31-16-26-10-17-8-19(11-26)23(28)20(9-17)12-26/h2-5,15,17,19-20,23H,6-12,14,16,28H2,1H3,(H2,29,30,31,32)
InChIKeyLWIABRUEBNGLAU-UHFFFAOYSA-N
XLogP3.55
TPSA118.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-1-adamantyl)methylamino]-2-[[2-(2-methoxyethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(4-amino-1-adamantyl)methylamino]-2-[[2-(2-methoxyethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (CID 76760966) is 4-[(4-amino-1-adamantyl)methylamino]-2-[[2-(2-methoxyethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(4-amino-1-adamantyl)methylamino]-2-[[2-(2-methoxyethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(4-amino-1-adamantyl)methylamino]-2-[[2-(2-methoxyethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is COCCOc1ccccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(N)C(C4)C3)n1.
What is the InChIKey of 4-[(4-amino-1-adamantyl)methylamino]-2-[[2-(2-methoxyethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is LWIABRUEBNGLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O2/c1-33-6-7-34-22-5-3-2-4-18(22)14-29-25-30-15-21(13-27)24(32-25)31-16-26-10-17-8-19(11-26)23(28)20(9-17)12-26/h2-5,15,17,19-20,23H,6-12,14,16,28H2,1H3,(H2,29,30,31,32).
What are the key properties of 4-[(4-amino-1-adamantyl)methylamino]-2-[[2-(2-methoxyethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
4-[(4-amino-1-adamantyl)methylamino]-2-[[2-(2-methoxyethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 462.60 g/mol, XLogP of 3.55, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-1-adamantyl)methylamino]-2-[[2-(2-methoxyethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 76760966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).