N-[2-(adamantane-1-carbonylamino)pyrimidin-4-yl]adamantane-1-carboxamide

C26H34N4O2 — CID 71513706

IUPACN-[2-(adamantane-1-carbonylamino)pyrimidin-4-yl]adamantane-1-carboxamide
SMILESO=C(Nc1ccnc(NC(=O)C23CC4CC(CC(C4)C2)C3)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H34N4O2/c31-22(25-9-15-3-16(10-25)5-17(4-15)11-25)28-21-1-2-27-24(29-21)30-23(32)26-12-18-6-19(13-26)8-20(7-18)14-26/h1-2,15-20H,3-14H2,(H2,27,28,29,30,31,32)
InChIKeyGSOOKMQUSNYVJR-UHFFFAOYSA-N
MW434.58 g/mol
LogP4.79
Rot. Bonds4

About N-[2-(adamantane-1-carbonylamino)pyrimidin-4-yl]adamantane-1-carboxamide

N-[2-(adamantane-1-carbonylamino)pyrimidin-4-yl]adamantane-1-carboxamide (PubChem CID 71513706) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is N-[2-(adamantane-1-carbonylamino)pyrimidin-4-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(adamantane-1-carbonylamino)pyrimidin-4-yl]adamantane-1-carboxamide
PubChem CID71513706
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC NameN-[2-(adamantane-1-carbonylamino)pyrimidin-4-yl]adamantane-1-carboxamide
SMILESO=C(Nc1ccnc(NC(=O)C23CC4CC(CC(C4)C2)C3)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H34N4O2/c31-22(25-9-15-3-16(10-25)5-17(4-15)11-25)28-21-1-2-27-24(29-21)30-23(32)26-12-18-6-19(13-26)8-20(7-18)14-26/h1-2,15-20H,3-14H2,(H2,27,28,29,30,31,32)
InChIKeyGSOOKMQUSNYVJR-UHFFFAOYSA-N
XLogP4.79
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(adamantane-1-carbonylamino)pyrimidin-4-yl]adamantane-1-carboxamide?
The IUPAC name of N-[2-(adamantane-1-carbonylamino)pyrimidin-4-yl]adamantane-1-carboxamide (CID 71513706) is N-[2-(adamantane-1-carbonylamino)pyrimidin-4-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-(adamantane-1-carbonylamino)pyrimidin-4-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-(adamantane-1-carbonylamino)pyrimidin-4-yl]adamantane-1-carboxamide is O=C(Nc1ccnc(NC(=O)C23CC4CC(CC(C4)C2)C3)n1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-(adamantane-1-carbonylamino)pyrimidin-4-yl]adamantane-1-carboxamide?
The InChIKey is GSOOKMQUSNYVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2/c31-22(25-9-15-3-16(10-25)5-17(4-15)11-25)28-21-1-2-27-24(29-21)30-23(32)26-12-18-6-19(13-26)8-20(7-18)14-26/h1-2,15-20H,3-14H2,(H2,27,28,29,30,31,32).
What are the key properties of N-[2-(adamantane-1-carbonylamino)pyrimidin-4-yl]adamantane-1-carboxamide?
N-[2-(adamantane-1-carbonylamino)pyrimidin-4-yl]adamantane-1-carboxamide has a molecular weight of 434.58 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(adamantane-1-carbonylamino)pyrimidin-4-yl]adamantane-1-carboxamide is sourced from PubChem (CID 71513706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).