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

C24H30N6O — CID 76761088

IUPAC4-[(4-amino-1-adamantyl)methylamino]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carbonitrile
SMILESCOc1ccccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(N)C(C4)C3)n1
InChIInChI=1S/C24H30N6O/c1-31-20-5-3-2-4-16(20)12-27-23-28-13-19(11-25)22(30-23)29-14-24-8-15-6-17(9-24)21(26)18(7-15)10-24/h2-5,13,15,17-18,21H,6-10,12,14,26H2,1H3,(H2,27,28,29,30)
InChIKeyCPAMDSHDQVMZPY-UHFFFAOYSA-N
MW418.55 g/mol
LogP3.53
Rot. Bonds7

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

4-[(4-amino-1-adamantyl)methylamino]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carbonitrile (PubChem CID 76761088) has the molecular formula C24H30N6O and a molecular weight of 418.55 g/mol. Its IUPAC name is 4-[(4-amino-1-adamantyl)methylamino]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(4-amino-1-adamantyl)methylamino]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carbonitrile
PubChem CID76761088
Molecular FormulaC24H30N6O
Molecular Weight418.55 g/mol
Exact Mass418.25
IUPAC Name4-[(4-amino-1-adamantyl)methylamino]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carbonitrile
SMILESCOc1ccccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(N)C(C4)C3)n1
InChIInChI=1S/C24H30N6O/c1-31-20-5-3-2-4-16(20)12-27-23-28-13-19(11-25)22(30-23)29-14-24-8-15-6-17(9-24)21(26)18(7-15)10-24/h2-5,13,15,17-18,21H,6-10,12,14,26H2,1H3,(H2,27,28,29,30)
InChIKeyCPAMDSHDQVMZPY-UHFFFAOYSA-N
XLogP3.53
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-1-adamantyl)methylamino]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(4-amino-1-adamantyl)methylamino]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carbonitrile (CID 76761088) is 4-[(4-amino-1-adamantyl)methylamino]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(4-amino-1-adamantyl)methylamino]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(4-amino-1-adamantyl)methylamino]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carbonitrile is COc1ccccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(N)C(C4)C3)n1.
What is the InChIKey of 4-[(4-amino-1-adamantyl)methylamino]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carbonitrile?
The InChIKey is CPAMDSHDQVMZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O/c1-31-20-5-3-2-4-16(20)12-27-23-28-13-19(11-25)22(30-23)29-14-24-8-15-6-17(9-24)21(26)18(7-15)10-24/h2-5,13,15,17-18,21H,6-10,12,14,26H2,1H3,(H2,27,28,29,30).
What are the key properties of 4-[(4-amino-1-adamantyl)methylamino]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carbonitrile?
4-[(4-amino-1-adamantyl)methylamino]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carbonitrile has a molecular weight of 418.55 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-1-adamantyl)methylamino]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 76761088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).